DOAJArray. 2024. "Filamentary Network and Magnetic Field Structures Revealed with BISTRO in the High-mass Star-forming Region NGC 2264: Global Properties and Local Magnetogravitational Configurations."link[dostep: 2026-06-08]
EXTERNALKim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380.link
DOAJArray. 2023. "Clinical Predictors of Pacing Device Implantation in Implantable Cardiac Monitor Recipients for Unexplained Syncope."link[dostep: 2026-06-08]
BUILTINPriem, Jason, Heather Piwowar, and Richard Orr. 2022. "OpenAlex: A Fully-Open Index of Scholarly Works, Authors, Venues, Institutions, and Concepts." arXiv preprint arXiv:2205.01833.link[dostep: 2026-04-27]CC0 (data); arXiv preprint
EXTERNALWishart, David S., et al. 2022. "HMDB 5.0: the Human Metabolome Database for 2022." Nucleic Acids Research 50 (D1): D622-D631.
EXTERNALKim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16.link
EXTERNALHaug, Kenneth, Keeva Cochrane, Venkata Chandrasekhar Nainala, et al. 2020. "MetaboLights: a resource evolving in response to the needs of its scientific community." Nucleic Acids Research 48 (D1): D440-D444.
DOAJArray. 2020. "Prostatites aigues sur prostate non tumorale aux cliniques universitaires de Lubumbashi: aspects épidémio-clinique et thérapeutique."link[dostep: 2026-06-08]
DOAJArray. 2020. "Primary and Secondary Cardiovascular Prevention Among First Nations Peoples With Type 2 Diabetes in Canada: Findings From the FORGE AHEAD Program."link[dostep: 2026-06-08]
EXTERNALSansone, Susanna-Assunta, et al. 2019. "FAIRsharing as a community approach to standards, repositories and policies." Nature Biotechnology 37 (4): 358-367.link
DOAJArray. 2019. "Résultats à moyen terme du traitement des ostéochondrites disséquantes des condyles fémoraux par greffe ostéochondrale en mosaïque."link[dostep: 2026-06-08]
BUILTINMendoza, Manuel, and Christopher Belter. 2018. "Citation Analysis: A Practitioner's Guide." Journal of the Medical Library Association 106 (1): 47-55.link[dostep: 2026-04-27]CC-BY 4.0
EXTERNALHähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36.link
EXTERNALWang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963.link
EXTERNALSalek, Reza M., Pablo Conesa, Kenneth Cochrane, et al. 2017. "Automated assembly of species metabolomes through data integration." Database 2017: bax038.
EXTERNALSud, Manish, et al. 2017. "Computational tools for the secondary analysis of metabolomics experiments." Computational and Structural Biotechnology Journal 14: 232-245.
EXTERNALWilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018.link
EXTERNALSud, Manish, Eoin Fahy, Dawn Cotter, et al. 2016. "Metabolomics Workbench: An international repository for metabolomics data and metadata, metabolite standards, protocols, tutorials and training, and analysis tools." Nucleic Acids Research 44 (D1): D463-D470.
EXTERNALWishart, David S. 2016. "Emerging applications of metabolomics in drug discovery and precision medicine." Nature Reviews Drug Discovery 15 (7): 473-484.
BUILTINWilsdon, James, et al. 2015. The Metric Tide: Report of the Independent Review of the Role of Metrics in Research Assessment and Management. Bristol: HEFCE.link[dostep: 2026-04-27]Open (HEFCE/UKRI)
BUILTINBornmann, Lutz, and Ruediger Mutz. 2014. "Growth Rates of Modern Science: A Bibliometric Analysis Based on the Number of Publications and Cited References." Journal of the Association for Information Science and Technology 66 (11): 2215-2222.link[dostep: 2026-04-27]Subscription (Wiley)
BUILTINvan Eck, Nees Jan, and Ludo Waltman. 2014. "Visualizing Bibliometric Networks." In Measuring Scholarly Impact: Methods and Practice, edited by Y. Ding, R. Rousseau, and D. Wolfram, 285-320. Cham: Springer.link[dostep: 2026-04-27]Subscription (Springer)
EXTERNALCheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805.link
BUILTINHjorland, Birger. 2013. "Citation Analysis: A Social and Dynamic Approach to Knowledge Organization." Information Processing & Management 49 (6): 1313-1325.link[dostep: 2026-04-27]Subscription (Elsevier)
EXTERNALSalek, Reza M., Kenneth Haug, Pablo Conesa, et al. 2013. "The MetaboLights repository: curation challenges in metabolomics." Database 2013: bat029.
BUILTINLozano, George A., Vincent Lariviere, and Yves Gingras. 2012. "The Weakening Relationship Between the Impact Factor and Papers' Citations in the Digital Age." Journal of the American Society for Information Science and Technology 63 (11): 2140-2145.link[dostep: 2026-04-27]Subscription (Wiley)
EXTERNALWilliams, Antony J., Lee Harland, Paul Groth, et al. 2012. "Open PHACTS: Semantic interoperability for drug discovery." Drug Discovery Today 17 (21-22): 1188-1198.link
EXTERNALSansone, Susanna-Assunta, Philippe Rocca-Serra, Dawn Field, et al. 2012. "Toward interoperable bioscience data." Nature Genetics 44 (2): 121-126.
EXTERNALBolton, Evan E., et al. 2011. "PubChem3D: A new resource for scientists." Journal of Cheminformatics 3: 32.link
EXTERNALFahy, Eoin, Dawn Cotter, Manish Sud, and Shankar Subramaniam. 2011. "Lipid classification, structures and tools." Biochimica et Biophysica Acta 1811 (11): 637-647.
EXTERNALCottrell, John S. 2011. "Protein identification using MS/MS data." Journal of Proteomics 74 (10): 1842-1851.
BUILTINLariviere, Vincent, and Yves Gingras. 2010. "On the Relationship Between Interdisciplinarity and Scientific Impact." Journal of the American Society for Information Science and Technology 61 (1): 126-131.link[dostep: 2026-04-27]Subscription (Wiley)
BUILTINRobertson, Stephen, and Hugo Zaragoza. 2009. "The Probabilistic Relevance Framework: BM25 and Beyond." Foundations and Trends in Information Retrieval 3 (4): 333-389.link[dostep: 2026-04-27]Subscription (Now Publishers)
EXTERNALWishart, David S. 2009. "Computational strategies for metabolite identification in metabolomics." Bioanalysis 1 (9): 1579-1596.
BUILTINManning, Christopher D., Prabhakar Raghavan, and Hinrich Schuetze. 2008. Introduction to Information Retrieval. Cambridge: Cambridge University Press.link[dostep: 2026-04-27]Open (online edition)
BUILTINBornmann, Lutz, and Hans-Dieter Daniel. 2008. "What Do Citation Counts Measure? A Review of Studies on Citing Behavior." Journal of Documentation 64 (1): 45-80.link[dostep: 2026-04-27]Subscription (Emerald)
EXTERNALBolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241.link
EXTERNALWishart, David S., et al. 2007. "HMDB: the Human Metabolome Database." Nucleic Acids Research 35 (Database): D521-D526.
BUILTINMoed, Henk F. 2005. Citation Analysis in Research Evaluation. Dordrecht: Springer.link[dostep: 2026-04-27]Subscription (Springer)
EXTERNALSmith, Colin A., et al. 2005. "METLIN: a metabolite mass spectral database." Therapeutic Drug Monitoring 27 (6): 747-751.
BUILTINNewman, M. E. J. 2003. "The Structure and Function of Complex Networks." SIAM Review 45 (2): 167-256.link[dostep: 2026-04-27]Subscription (SIAM)
BUILTINPage, Lawrence, Sergey Brin, Rajeev Motwani, and Terry Winograd. 1999. "The PageRank Citation Ranking: Bringing Order to the Web." Stanford InfoLab Technical Report 1999-66.link[dostep: 2026-04-27]Open (Stanford InfoLab)
BUILTINWatts, Duncan J., and Steven H. Strogatz. 1998. "Collective Dynamics of 'Small-World' Networks." Nature 393 (6684): 440-442.link[dostep: 2026-04-27]Subscription (Nature)
BUILTINBelkin, Nicholas J., and W. Bruce Croft. 1992. "Information Filtering and Information Retrieval: Two Sides of the Same Coin?" Communications of the ACM 35 (12): 29-38.link[dostep: 2026-04-27]Subscription (ACM)
BUILTINEgghe, Leo, and Ronald Rousseau. 1990. Introduction to Informetrics: Quantitative Methods in Library, Documentation and Information Science. Amsterdam: Elsevier.link[dostep: 2026-04-27]Open (institutional repository)
BUILTINSalton, Gerard. 1989. Automatic Text Processing: The Transformation, Analysis, and Retrieval of Information by Computer. Reading, MA: Addison-Wesley.link[dostep: 2026-04-27]Subscription (ACM/Pearson)
BUILTINSalton, Gerard, and Christopher Buckley. 1988. "Term-Weighting Approaches in Automatic Text Retrieval." Information Processing & Management 24 (5): 513-523.link[dostep: 2026-04-27]Subscription (Elsevier)
BUILTINGarfield, Eugene. 1979. Citation Indexing: Its Theory and Application in Science, Technology, and Humanities. New York: Wiley.link[dostep: 2026-04-27]Subscription (Wiley)
BUILTINGarfield, Eugene. 1955. "Citation Indexes for Science: A New Dimension in Documentation through Association of Ideas." Science 122 (3159): 108-111.link[dostep: 2026-04-27]Subscription (AAAS)
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Data sources:
PubChem, NIST Chemistry WebBook, CRC Handbook of Chemistry and Physics (103rd ed.)
Last updated: 2026-06-08
📊 Confidence:⚠️85% ACCEPTABLEAcceptable — z disclaimerem Dane potwierdzone w 1-2 źródłach lub z minimalną rozbieżnością. Cytuj z weryfikacją podstawowego źródła.
Pavia, Donald L., Gary M. Lampman, George S. Kriz, and James R. Vyvyan. 2015. Introduction to Spectroscopy. 5th ed. Stamford, CT: Cengage Learning. Podstawowy podręcznik IR/NMR/MS/UV-Vis.
Silverstein, Robert M., Francis X. Webster, and David J. Kiemle. 2014. Spectrometric Identification of Organic Compounds. 8th ed. Hoboken, NJ: Wiley. Tabele przesunięć chemicznych i pasm IR.
Harris, Robin K., Edwin D. Becker, Sonia M. Cabral de Menezes, Pierre Granger, Roy E. Hoffman, and Kurt W. Zilm. 2008. "Further Conventions for NMR Shielding and Chemical Shifts (IUPAC Recommendations 2008)." Pure and Applied Chemistry 80 (1): 59–84. Standardy IUPAC dla NMR.
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. Multi-spectral problem-set podręcznik (IR + NMR + MS + UV-Vis razem).
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. Klasyk wieloparametrycznego dopasowania struktury do widm.
Crews, Phillip, Jaime Rodríguez, and Marcel Jaspars. 2009. "Organic Structure Analysis." 2nd ed. New York: Oxford University Press. Workflow korelacji 1D/2D NMR + MS + IR + UV (multitab approach).
Pretsch, Ernő, Philippe Bühlmann, and Martin Badertscher. 2020. "Structure Determination of Organic Compounds: Tables of Spectral Data." 5th ed. Berlin: Springer. Najnowsze tabele referencyjne IR/NMR/MS/UV-Vis.
Hesse, Manfred, Herbert Meier, and Bernd Zeeh. 2007. "Spektroskopische Methoden in der organischen Chemie." 8th ed. Stuttgart: Thieme. DE-podręcznik referencyjny — multitab cross-correlation IR/NMR/MS/UV.
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. Encyklopedyczne źródło dla technik widm spektralnych prezentowanych w widoku tabs.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. Studencki workbook do interpretacji wielu widm jednocześnie.
Kemp, William. 1991. "Organic Spectroscopy." 3rd ed. Houndmills: Macmillan. Klasyk multi-widmowej charakterystyki — IR/NMR/MS/UV w jednym schemacie.
📊Bazy widm spektroskopowych — dane inline9 źródeł
Widma pobierane na żądanie z 9 źródeł. Każde widmo jest zapisywane w naszej bazie — kolejne otwarcie = zero zapytania do zewnętrznego API. Pobierz JCAMP-DX / CSV / PNG przy każdym widmie bez szukania.
Dane pobierane przez MolGod_Spectra_Remote_Fetcher (JCAMP-DX parser) i zapisywane w tabeli wp_molgod_spectra_cache. Zero duplikatów pobrań, zero zapytań do NIST przy kolejnych otwarciach. Licencje przestrzegane (publikowany tylko deep-link + własna wizualizacja).
🧮 Porównanie DFT vs eksperyment (IR)
Nakładka eksperymentalnego widma IR na obliczone teoretycznie metodą B3LYP/6-31G* (czynnik skalujący 0.9614, Scott & Radom 1996).
Eksperyment DFT (theoretical)
Pełne dane teoretyczne (geometria, częstości): NIST CCCBDB ↗
📚 Bibliografia (Chicago)
Becke, Axel D. 1993. "Density-Functional Thermochemistry. III. The Role of Exact Exchange." Journal of Chemical Physics 98 (7): 5648–5652. Definicja funkcjonału B3LYP.
Frisch, Michael J., Gary W. Trucks, Hermann B. Schlegel, et al. 2019. Gaussian 16, Revision C.01. Wallingford, CT: Gaussian, Inc. Standardowy pakiet do obliczeń DFT.
Scott, Anthony P., and Leo Radom. 1996. "Harmonic Vibrational Frequencies: An Evaluation of Hartree–Fock, Møller–Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors." Journal of Physical Chemistry 100 (41): 16502–16513. Współczynniki skalujące dla DFT (np. 0.9614 dla B3LYP/6-31G*).
Merrick, Jeffrey P., Damian Moran, and Leo Radom. 2007. "An Evaluation of Harmonic Vibrational Frequency Scale Factors." Journal of Physical Chemistry A 111 (45): 11683–11700. Aktualizacja Scott & Radom — scale factors dla nowszych funkcjonałów DFT.
Lee, Chengteh, Weitao Yang, and Robert G. Parr. 1988. "Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density." Physical Review B 37 (2): 785–789. Korelacja LYP — uzupełnienie Becke 1993 dla B3LYP.
Hehre, Warren J., Robert Ditchfield, and John A. Pople. 1972. "Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets." Journal of Chemical Physics 56 (5): 2257–2261. Definicja bazy 6-31G* (split-valence + polaryzacja).
Johnson, Russell D., III, ed. 2022. "NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB)." NIST Standard Reference Database 101, Release 22. https://cccbdb.nist.gov. Benchmark dla wartości teoretycznych — fallback link w widget.
Cramer, Christopher J. 2004. "Essentials of Computational Chemistry: Theories and Models." 2nd ed. Chichester: Wiley. Podręcznik metod DFT i obliczeń częstości drgań.
Jensen, Frank. 2017. "Introduction to Computational Chemistry." 3rd ed. Chichester: Wiley. Modern computational chemistry — bazy + metody dla widm wibracyjnych.
Foresman, James B., and Æleen Frisch. 2015. "Exploring Chemistry with Electronic Structure Methods." 3rd ed. Wallingford, CT: Gaussian, Inc. Praktyczny przewodnik Gaussian — IR + Raman + NMR z DFT.
🔎 Wyszukiwanie po widmie (JCAMP-DX)
Wgraj plik JCAMP-DX (.jdx, .dx, .jcm) — system policzy podobieństwo cosinusowe do wszystkich widm w bazie i pokaże TOP 10 dopasowań.
📚 Bibliografia (Chicago)
McLafferty, Fred W., ed. 2018. Wiley Registry of Mass Spectral Data. 11th ed. Hoboken, NJ: Wiley. Referencyjna biblioteka MS (~775k widm).
Stein, Stephen E., and Donald R. Scott. 1994. "Optimization and Testing of Mass Spectral Library Search Algorithms for Compound Identification." Journal of the American Society for Mass Spectrometry 5 (9): 859–866. Algorytm cosine + dot-product NIST MS Search.
McDonald, Robert S., and Paul A. Wilks Jr. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. Specyfikacja JCAMP-DX (rozszerzona do 5.01 dla NMR/MS).
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. Cosine similarity matching i fragmentacja MS — fundament algorytmu wyszukiwania.
Sumner, Lloyd W., Alexander Amberg, Dave Barrett, Michael H. Beale, Richard Beger, Clare A. Daykin, Teresa W.-M. Fan, et al. 2007. "Proposed Minimum Reporting Standards for Chemical Analysis." Metabolomics 3 (3): 211–221. MSI Level 1-4 — standardy poziomu pewności dopasowania widmowego.
Stein, Stephen E. 1999. "An Integrated Method for Spectrum Extraction and Compound Identification from Gas Chromatography/Mass Spectrometry Data." Journal of the American Society for Mass Spectrometry 10 (8): 770–781. Algorytm AMDIS — dekonwolucja + library match (NIST).
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. Encyklopedyczne hasła dot. spectral library searching.
Pretsch, Ernő, Philippe Bühlmann, and Martin Badertscher. 2020. "Structure Determination of Organic Compounds: Tables of Spectral Data." 5th ed. Berlin: Springer. Tablice referencyjne dla weryfikacji match-ów library search.
Smith, Brian C. 2011. "Fundamentals of Fourier Transform Infrared Spectroscopy." 2nd ed. Boca Raton, FL: CRC Press. FT-IR i format JCAMP-DX dla widm transmisyjnych.
Larkin, Peter. 2017. "Infrared and Raman Spectroscopy: Principles and Spectral Interpretation." 2nd ed. Amsterdam: Elsevier. Principles of IR/Raman library matching i preprocessing peakow.
Dane pobierane na żywo z wielu źródeł (priority-chain). JCAMP-DX / CSV / PNG dostępne do pobrania pod każdym widmem. ⓘ Jedno źródło ★★☆☆☆ⓘ Jedno źródło ★★☆☆☆
IR — Fourier-transform infrared
Loading IR — Fourier-transform infrared…
MS — Mass spectrometry (EI 70eV)
Loading MS — Mass spectrometry (EI 70eV)…
Wlasciwosci strukturalne
Ladowanie danych strukturalnych...
🧪Asystent przygotowania roztworu (Smart Prep)
Wpisz co chcesz przygotować — wygeneruję SOP
Przykłady poniżej — kliknij żeby wstawić:
Gotowe przepisy:
🎓 Przewodnik interpretacji widm (dla studentów)
Auto-wygenerowane wyjaśnienia każdego pasma w widmie — dlaczego pojawia się tam, gdzie się pojawia, i co świadczy o strukturze.
IR (infrared) (490 pików)
Widmo IR (infrared) zawiera 490 zidentyfikowanych pasm. Poniższa analiza tłumaczy, co każde z nich znaczy strukturalnie i dlaczego pojawia się w danym zakresie.
Brak rozpoznanych grup — pasma poza standardowymi zakresami.
📚 Bibliografia (Chicago)
Pavia, Donald L., Gary M. Lampman, George S. Kriz, and James R. Vyvyan. 2015. Introduction to Spectroscopy. 5th ed. Stamford, CT: Cengage Learning. Najczęściej używany podręcznik akademicki — przewodnik po wszystkich technikach.
Silverstein, Robert M., Francis X. Webster, and David J. Kiemle. 2014. Spectrometric Identification of Organic Compounds. 8th ed. Hoboken, NJ: Wiley. Tabele pasm IR, przesunięć NMR i fragmentów MS.
Pretsch, Ernö, Philippe Bühlmann, and Martin Badertscher. 2009. Structure Determination of Organic Compounds: Tables of Spectral Data. 4th ed. Berlin: Springer. Kompendium tabel referencyjnych dla strukturalnej interpretacji.
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. Studencki problem-set podręcznik (interpretation guide companion).
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. Klasyk narratywnej interpretacji widm — wyjaśnia "dlaczego pik tu".
Crews, Phillip, Jaime Rodríguez, and Marcel Jaspars. 2009. "Organic Structure Analysis." 2nd ed. New York: Oxford University Press. Workflow strukturalnej interpretacji wieloparametrycznej.
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. Mechanizmy fragmentacji MS — McLafferty rearrangement, m/z 29 = CHO.
Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University. https://www2.chemistry.msu.edu/faculty/reusch/VirtTxtJml/Spectrpy/spectro.htm. Otwarty dydaktyczny przewodnik po IR/NMR/MS/UV — ideal do wyjaśnień grup funkcyjnych.
Hesse, Manfred, Herbert Meier, and Bernd Zeeh. 2007. "Spektroskopische Methoden in der organischen Chemie." 8th ed. Stuttgart: Thieme. Niemiecki standardowy podręcznik interpretacji widm.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. Workbook ze sklejonymi narracjami interpretacyjnymi.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. Kompletny podręcznik interpretacji widm IR/NMR/MS/UV.
Pobierz pliki struktury
Pliki struktury molekularnej z bazy PubChem (NIH). Kompatybilne z programami: Avogadro, PyMOL, Jmol, ChemDraw.
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarity
c (mol/L) = (g/L) / MW
±0.1% (depends on MW precision)
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarity
c (mol/L) = mmol/L × 10⁻³
Exact
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ Kelvin
T(K) = t(°C) + 273.15
±0.01 K (ITS-90 scale)
BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit
T(°F) = T(°C) × 9/5 + 32
±0.1 °F
Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity
c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL
±0.1% when ρ known to 3 decimals
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliografia (8 źródeł autorytatywnych)
Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008 → Primary SI standard for US scientific usage
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7 → Canonical IUPAC guide for chemistry quantities/units
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗ → International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗ → General rules for physical quantities and units
ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗ → Concentration / molality / amount-of-substance conventions
Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010 → Avogadro, gas constant, molar volume (2019 SI revision)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook → Definitions of mass fraction, molality, normality, ppm, activity
Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5 → Historical predecessor of IUPAC Green Book
Podobne struktury molekularne
Ladowanie podobnych struktur...
Wyjasnienia naukowe
Automatycznie wygenerowane wyjasnienia na podstawie wlasciwosci molekularnych i oznaczen GHS. Zrodlo: dane PubChem + klasyfikacja CLP/GHS.
Czasteczka silnie polarna
Ta czasteczka ma LogP = -2.30, co oznacza silna preferencje do fazy wodnej. Wynika to z obecnosci grup funkcyjnych zdolnych do tworzenia wiazan wodorowych (np. -OH, -NH2, -COOH). Substancja dobrze rozpuszcza sie w wodzie i rozpuszczalnikach polarnych.
Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
International Association for the Properties of Water and Steam (IAPWS). 1997. "Release on the Static Dielectric Constant of Ordinary Water Substance." IAPWS R8-97. [link ↗]
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. https://doi.org/10.1201/9781420006834. [link ↗]
IFA. n.d. "Water." GESTIS Substance Database. Institut für Arbeitsschutz der Deutschen Gesetzlichen Unfallversicherung. Accessed April 25, 2026. [link ↗]
Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. https://doi.org/10.1002/9780470508183. [link ↗]
Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. https://doi.org/10.1016/B978-0-340-64578-9.X5000-9. [link ↗]
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
National Institute of Standards and Technology. n.d. "Methane, dichloro- (CAS 75-09-2)." NIST Chemistry WebBook, SRD 69. Accessed April 25, 2026. [link ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
International Agency for Research on Cancer. 1999. "Dichloromethane." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 71: 251–315. [link ↗]
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
Armarego, Wilfred L. F., and Christina Li Lin Chai. 2009. Purification of Laboratory Chemicals. 6th ed. Oxford: Butterworth-Heinemann. https://doi.org/10.1016/B978-1-85617-567-8.50003-3. [link ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
National Institute of Standards and Technology. n.d. "Furan, tetrahydro- (CAS 109-99-9)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
International Agency for Research on Cancer. 1999. "Chloroform." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 73: 131–182. [link ↗]
National Institute of Standards and Technology. n.d. "Methane, trichloro- (CAS 67-66-3)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
Teoria rozpuszczalnosci (zastosowane w przewidywaniu kompatybilnosci):
Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hildebrand, Joel H., and Robert L. Scott. 1950. The Solubility of Nonelectrolytes. 3rd ed. New York: Reinhold. — "Like dissolves like" (Hildebrand parameter δ).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + wzór Ra.
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
PubChem Compound Database — CAS 60-18-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.
Kompletna bibliografia w akordeonie REFERENCJE (na dole strony) — Chicago Manual of Style 17th ed., Author-Date.
🧪Buffer Recipe CalculatorUNIQUE
Wybierz bufor z listy 20 popularnych systemów → wprowadź docelowe pH →
otrzymasz dokładny przepis z masami do odważenia.
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Krok 3: Twój przepis
Procedura krok po kroku:
📐 Szczegóły obliczeń (Henderson-Hasselbalch)
📜 Historia przepisów (ostatnie 10)
📊 Confidence:✅95% PRODUCTION-GRADEProduction-Grade — publikowalne w czasopiśmie naukowym Dane potwierdzone w ≥3 autorytatywnych źródłach (NIST, ECHA, PubChem, IARC). Tolerancja: <0.5%. Można cytować w publikacji peer-reviewed.
Wklej serię powtórzeń pomiarów (CSV lub po jednej liczbie w linii). Kalkulator policzy średnią, odchylenie, 95% CI, wykryje outliery (Grubbs + Dixon Q).
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🧪 Metody HPLC (ready to import) (0)
⏳ Generuję metodę HPLC dla tego związku — odśwież stronę za 10 sekund. CAS 60-18-4
🔬 Metody HPLC/GC (3 metod)
📄
An Integrated Pharmacology-Based Analysis for Antidepressant Mechanism of Chinese Herbal Formula Xiao-Yao-San
HPLCFrontiers in Pharmacology202088% ✓CC-BYResearch method (specificity, robustness)
Kolumna: CN
Faza: mobile phase composed of water (solvent A) and acetonitrile (solvent B), both…
Detekcja: UV 280 nm
Przepływ: 0.40 mL/min
Temp.: 37.0 °C
Inj.: 2 \u03bcL
Gradient: elution system used a flow rate of 0
Yuan N, Gong L, Tang K, He L, Hao W, Li X, et al. An Integrated Pharmacology-Based Analysis for Antidepressant Mechanism of Chinese Herbal Formula Xiao-Yao-San. Frontiers in Pharmacology. 2020;11:284. doi:10.3389/fphar.2020.00284
Clinical studies and basic science experiments have widely demonstrated the antidepressant and anxiolytic effects of the herbal formula Xiao-Yao-San (XYS). However, the system mechanism of these effects has not been fully characterized. The present study conducted a comprehensive network pharmacological analysis of XYS and sorted all pharmacologically active components (149) through the TCMSP webserver. Then, all potential molecular targets (449) were predicted, of which there were 99 genes clearly related to depression. To further investigate the mechanism of antidepressant effects of XYS, a compound-depression targets (C-DTs) network was constructed, and Gene Ontology (GO) functional and KEGG pathway enrichment analyses were performed for the 99 targets. Enrichment results revealed that XYS could regulate multiple aspects of depression through these targets, related to metabolism, neuroendocrine function, and neuroimmunity. Prediction and analysis of protein–protein interactions resulted in selection of three hub genes (AKT1, TP53, and VEGFA). In addition, a total of seven ingredients from XYS could act on these hub genes and they were identified through ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q/TOF-MS), including paeoniflorin, quercetin, luteolin, acacetin, aloe-emodin, Glyasperin C, kaempferol. Hereafter, we investigated the effects of paeoniflorin and its predicted target, the results suggest that it can reverse the neurotoxicity produced by CORT and could be a neuroprotective effect by promoting the phosphorylation of Akt. Overall, our research revealed the complicated antidepressant mechanism of XYS, and also provided a rational strategy for revealing the complex composition and function of Chinese herbal formula.
network pharmacologyXiao-Yao-SandepressionChinese herb formulaintegration analysis methods
📄
Comparing the Flavor Characteristics of 71 Tomato (Solanum lycopersicum) Accessions in Central Shaanxi
GC-MSFrontiers in Plant Science202083% ✓CC-BYResearch method (specificity)
Kolumna: C18, 0.25 \u03bcm
Faza: mobile phase used to detect fructose and glucose was acetonitrile/water = 7:3…
Detekcja: MS
Temp.: 35.0 °C
Gradient: was formed by adding 0, 0
Cheng G, Chang P, Shen Y, Wu L, El-Sappah A, Zhang F, et al. Comparing the Flavor Characteristics of 71 Tomato (Solanum lycopersicum) Accessions in Central Shaanxi. Frontiers in Plant Science. 2020;11:586834. doi:10.3389/fpls.2020.586834
Flavor is an important quality of mature tomato fruits. Compared with heirloom tomatoes, modern commercial tomato cultivars are considerably less flavorful. This study aimed to compare the flavor of 71 tomato accessions (8 pink cherry, PC; 11 red cherry, RC; 15 pink large-fruited, PL; and 37 red large-fruited, RL) using hedonism scores and odor activity values. Taste compounds were detected using high-performance liquid chromatography. Volatiles were detected using gas chromatography–olfactometry–mass spectrometry. The flavor of tomato accessions can be evaluated using the DTOPSIS analysis method. According to the results of DTOPSIS analysis, 71 tomato accessions can be divided into 4 classes. Tomato accessions PL11, PC4, PC2, PC8, RL35, RC6, and RC10 had better flavor; accessions PC4, PC8, RC10, RL2, and RL35 had better tomato taste; and accessions PL11, PC2, and RC6 had better tomato odor. The concentrations of total soluble solids, fructose, glucose, and citric acid were shown to positively contribute to tomato taste. Tomato odor was mainly derived from 15 volatiles, namely, 1-hexanol, (Z)-3-hexen-1-ol, hexanal, (E)-2-hexenal, (E)-2-heptenal, (E)-2-octenal, (E,E)-2,4-decadienal, (Z)-3,7-dimethyl-2,6-octadieal, 2,6,6-timethyl-1-cyclohexene-1-carboxaldehyde, (2E)-3-(3-pentyl-2-oxiranyl)acrylaldehyde, 6-methyl-5-hepten-2-one, (E)-6,10-dimetyl-5,9-undecadien-2-one, methyl salicylate, 4-allyl-2-methoxyphenol, and 2-isobutylthiazole. Significant positive correlations (P < 0.05) were detected between the compound concentrations and flavor scores. The above-mentioned compounds can be used as parameters for the evaluation of flavor characteristics and as potential targets to improve the flavor quality of tomato varieties.
Global metabolic profile and multiple phytometabolites in the different varieties of Gastrodia elata Blume
HPLCFrontiers in Plant Science202390% ✓CC-BYResearch method (specificity, robustness)
Kolumna: C18, 1.9 \u03bcm
Faza: Mobile phase A and B were 0
Detekcja: UV 220 nm
Przepływ: 0.35 mL/min
Temp.: 80.0 °C
Inj.: 800 \u03bcL
Gradient: , 95% A (0 min–2 min), 95%–5% A (2 min–22…
Zeng X, Li J, Chen T, Li Y, Guo S. Global metabolic profile and multiple phytometabolites in the different varieties of Gastrodia elata Blume. Frontiers in Plant Science. 2023;14:1249456. doi:10.3389/fpls.2023.1249456
Gastrodia elata Blume (Tianma in Chinese), a myco-heterotrophic orchid, is widely distributed in China. Tubers derived from this orchid are traditionally used as both medicinal and edible materials. At present, five primary varieties of G. elata are recorded in the “Flora of China.” Among them, the three main varieties currently in artificial cultivation are G. elata f. elata (GR, red stem), G. elata f. glauca (GB, black stem), and G. elata f. viridis (GG, green stem). In our study, the metabolic profiles and chemical composition of these three varieties were determined via UPLC-MS/MS and HPLC-UV. In total, 11,132 metabolites were detected, from which multiple phytometabolites were identified as aromatic compounds, heteroatomic compounds, furans, carbohydrates, organic acids, and their derivatives. A number of differentially expressed metabolites (DEMs) were annotated as bioactive ingredients. Overall, parishins, vanilloloside, and gastrodin A/B in the GB group were markedly higher, whereas gastrodin, gastrol, and syringic acid were more enriched in the GG or GR groups. Moreover, HPLC fingerprint analysis also found six metabolites used as markers for the identification of Gastrodiae Rhizoma in the Chinese Pharmacopoeia, which were also typical DEMs in metabolomics. Of these, gastrodin, 4-hydroxybenzyl alcohol, citric acid, and adenosine were quantitatively detected, showing a similar result with the metabolomic data. In summary, our findings provide novel insights into the phytochemical ingredients of different G. elata varieties, highlighting diverse biological activities and healthcare value.
European Committee for Standardization (CEN). 2016. EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks. CEN, Brussels. EN 374-1:2016. [link ↗] — Klasyfikacja rękawic chemoodpornych typ A/B/C; testy permeacji JKLPT
European Committee for Standardization (CEN). 2001. EN 166:2001 — Personal eye-protection — Specifications. CEN, Brussels. EN 166:2001. [link ↗] — Markings: B = średnia energia uderzenia, T = ekstremalne temp., 9 = stopione metale i ciała stałe
European Committee for Standardization (CEN). 2009. EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections. CEN, Brussels. EN 14605:2009. [link ↗] — Type 3 (jet-tight) i Type 4 (spray-tight) ochrona przed cieczowymi chemikaliami
National Institute for Occupational Safety and Health (NIOSH). 2017. Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide. U.S. Department of Health & Human Services / CDC. [link ↗] — Praktyczny przewodnik doboru CPC per substancja i scenariusz ekspozycji
Occupational Safety and Health Administration (OSHA). 2011. Personal Protective Equipment — General requirements. U.S. Department of Labor — 29 CFR 1910.132. 29 CFR 1910.132. [link ↗] — Pracodawca musi zapewnić PPE + szkolenie + hazard assessment udokumentowane na piśmie
🧪 Rozpuszczalność i kompatybilność z solwentami ⚠️85% ACCEPTABLEAcceptable — z disclaimerem Dane potwierdzone w 1-2 źródłach lub z minimalną rozbieżnością. Cytuj z weryfikacją podstawowego źródła.
Teoria rozpuszczalności (zastosowane w przewidywaniu kompatybilności):
Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hildebrand, Joel H., and Robert L. Scott. 1950. The Solubility of Nonelectrolytes. 3rd ed. New York: Reinhold. — "Like dissolves like" (Hildebrand parameter δ).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + wzór Ra.
Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Kompletny tabularny zestaw 250+ rozpuszczalników (ε, μ, donicity, acceptor numbers).
PubChem Compound Database — CAS 60-18-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.
Kompletna bibliografia w akordeonie REFERENCJE (na dole strony) — Chicago Manual of Style 17th ed., Author-Date.
🧮 Kalkulator rozpuszczalności
Rozpuszczalność:—
logS:—
Metoda:—
⚠️ —
Rozpuszczalność vs Temperatura
🌐 Hansen Solubility Sphere (3D)
Im bliżej molekuły (czerwona kula), tym lepszy solwent. · Zaawansowany: etykiety + siatka + osie + pulsacja.
Twoja molekuła
Dobre (Ra < 5)
Średnie (Ra 5-10)
Słabe (Ra > 10)
📚 Źródła danych HSP + Ra
Hansen CM (2007). Hansen Solubility Parameters: A User's Handbook, 2nd ed., CRC Press. DOI: 10.1201/9781420006834 — Table 7.2 (HSP solwentów), wzór Ra.
Van Krevelen DW, Te Nijenhuis K (2009). Properties of Polymers, 4th ed., Elsevier. DOI: 10.1016/B978-0-08-054819-7.X0001-5 — Group contribution (Hoftyzer-Van Krevelen) dla dD/dP/dH z SMILES.
Stefanis E, Panayiotou C (2008). Prediction of Hansen solubility parameters with a new group-contribution method. Int J Thermophys 29:568-585. DOI: 10.1007/s10765-008-0415-z.
Metoda: Group Contribution (GC) — szybka estymacja δD/δP/δH z logP gdy brak danych eksperymentalnych. Dokładność ±2 MPa^½. Dla precyzji → HSPiP software.
Jak zapewnić zgodność: Etykieta musi zawierać: piktogramy GHS, słowo sygnałowe (Niebezpieczeństwo/Uwaga), zwroty H (zagrożenia) i P (środki ostrożności), dane producenta. Wymagane od 2010 (substancje) i 2015 (mieszaniny).
Jak zapewnić zgodność: Pracownicy laboratoryjni: szkolenie wstępne (instruktaż ogólny + stanowiskowy) + okresowe co 5 lat (lub co 3 dla pracowników na stanowiskach inżynieryjno-technicznych). Dokumentacja w aktach osobowych.
Jak zapewnić zgodność: Importerzy/producenci ≥1 tony/rok muszą zarejestrować substancję w ECHA (dossier techniczne + Chemical Safety Report jeśli ≥10 t). Sprawdź ECHA Annex VI / registered substances list.
Jak zapewnić zgodność: SDS dla substancji wprowadzanych do obrotu w Polsce MUSI być dostępna w języku polskim (Art. 31 REACH + Ustawa o substancjach chemicznych Art. 17). Tłumaczenie z EN nie wystarcza — wymagana lokalna SDS-PL.
Podstawa prawna: Ustawa z 25 lutego 2011 r. o substancjach chemicznych i ich mieszaninach (Dz.U. 2011 nr 63 poz. 322)
European Parliament and Council. 2008. Regulation (EC) No 1272/2008 on classification, labelling and packaging of substances and mixtures (CLP). Official Journal of the European Union L 353/1. CLP Regulation 1272/2008. [link ↗] — Klasyfikacja, oznakowanie i pakowanie substancji + mieszanin (GHS implementation w UE)
European Parliament and Council. 2006. Regulation (EC) No 1907/2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). Official Journal of the European Union L 396/1. REACH Regulation 1907/2006. [link ↗] — REACH — rejestracja, ocena i autoryzacja chemikaliów; SVHC; SDS Aneks II
Ministerstwo Rodziny i Polityki Społecznej Rzeczypospolitej Polskiej. 2024. Rozporządzenie Ministra Rodziny i Polityki Społecznej z dnia 4 września 2024 r. w sprawie najwyższych dopuszczalnych stężeń i natężeń czynników szkodliwych dla zdrowia w środowisku pracy. Dziennik Ustaw RP 2024 poz. 1017. [link ↗] — NDS i NDSCh dla ~600 substancji chemicznych — aktualne polskie limity ekspozycji zawodowej
United Nations Economic Commission for Europe (UNECE). 2023. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR), 2023 Edition. United Nations, Geneva. ADR 2023. [link ↗] — Międzynarodowa umowa drogowego transportu towarów niebezpiecznych — UN numbers, klasy, opakowania
⚠ Rozlanie na skórę: 1) Zdejmij odzież 2) Spłucz wodą 15 min 3) Nie nakładaj maści 4) Lekarz jeśli podrażnienie 5) Tel. 112 lub Toksykologia +48 22 519 32 00
👁 Kontakt z oczami: 1) Płucz 15 min z otwartymi powiekami 2) Usuń soczewki 3) NATYCHMIAST okulista — ryzyko utraty wzroku (H318)
💧 Rozlanie na podłogę: 1) Ewakuuj 2) PPE 3) Wentyluj 4) Sorbent (piasek/wermiculit) 5) Neutralizuj 10% KI 6) Zbierz do odpadów 7) Spłucz wodą
🔥 Pożar: 1) Ewakuuj 2) H₂O₂ nie jest palny ale WZMAGA palenie (utleniacz H271) 3) Chłódź pojemniki wodą 4) Gaśnica CO₂/pianka — NIE suchy proszek
Małe ilości (<100 mL): Rozcieńcz do <3%, dodaj MnO₂ lub katalazę (2H₂O₂→2H₂O+O₂), sprawdź pH 6-8, wylej z dużą ilością wody.
Duże ilości: Pojemnik oznakowany GHS, karta KPO, firma utylizacyjna, transport ADR (UN2014, klasa 5.1).
❌ NIE WOLNO: wylewać stężonego >8% do kanalizacji, mieszać z organicznymi, pojemniki ciśnieniowe.
📚 FAQ techniczne — L-tyrosine (5)
❓ Jak przygotować roztwór standardowy L-Tyrosine o stężeniu 1 mg/mL?
Aby przygotować roztwór standardowy L-Tyrosine (CAS 60-18-4) o stężeniu 1 mg/mL, należy odważyć dokładnie 1 mg substancji (co odpowiada około 0.0053 mmol, korzystając z masy molowej 181.19 g/mol) i rozpuścić w 1 mL rozpuszczalnika, np. buforu fosforanowego pH 7.4 lub wody dejonizowanej. W praktyce laboratoryjnej często używa się pipety automatycznej do precyzyjnego odmierzania objętości.
Pomocne?
❓ W jakich warunkach należy przechowywać L-Tyrosine, aby zapewnić jego stabilność?
L-Tyrosine (CAS 60-18-4) powinien być przechowywany w temperaturze 2-8°C, w szczelnie zamkniętym pojemniku, z dala od światła słonecznego i źródeł ciepła. Wilgotność względna powietrza nie powinna przekraczać 65%. Substancja jest wrażliwa na utlenianie, dlatego zaleca się przechowywanie w atmosferze azotu lub argonu.
Pomocne?
❓ Jaka metoda analityczna jest najbardziej odpowiednia do oznaczania czystości L-Tyrosine?
Najlepszą metodą analityczną do oznaczania czystości L-Tyrosine (CAS 60-18-4) jest wysokosprawna chromatografia cieczowa (HPLC) z detektorem UV przy długości fali 273 nm. Metoda ta pozwala na precyzyjne określenie zawartości enancjomeru L oraz identyfikację ewentualnych zanieczyszczeń. Alternatywnie, w przypadku niskiej polarności, można zastosować chromatografię gazową (GC) po odpowiedniej derywatyzacji.
Pomocne?
❓ Jakie reakcje uboczne mogą wystąpić podczas syntezy lub oczyszczania L-Tyrosine?
Podczas syntezy lub oczyszczania L-Tyrosine (CAS 60-18-4) mogą wystąpić następujące reakcje uboczne: hydroliza wiązania estrowego (w przypadku pochodnych), utlenianie grupy hydroksylowej do ketonu, oraz reakcje z zasadami prowadzące do powstania soli. Aby uniknąć tych reakcji, należy stosować odpowiednie warunki (np. środowisko kwaśne dla hydrolizy, ochronę grup funkcyjnych) oraz wysokiej jakości rozpuszczalniki.
Pomocne?
❓ W jakich zastosowaniach laboratoryjnych wykorzystuje się L-Tyrosine i jakie są typowe stężenia robocze?
L-Tyrosine (CAS 60-18-4) jest wykorzystywany w laboratoriach jako substrat w syntezie peptydów, badaniach farmakologicznych oraz jako standard w analizie biochemicznej. Typowe stężenia robocze wynoszą od 0.1 mM do 1 mM w zależności od aplikacji. W badaniach neurobiologicznych często stosuje się stężenia rzędu 10-100 µM, natomiast w syntezie peptydów - nawet do kilku mM.
Pomocne?
Wygenerowane przez AI na podstawie danych molekularnych
⚗️ Sprawdź kompatybilność reakcji
Zdrowie: 0/4
Palność: 0/4
Reaktywność: 0/4
Wg NFPA 704 / obliczone z H-codes
Sprawdź czy L-tyrosine jest kompatybilny z innym odczynnikiem
Garfield, Eugene. 1955. "Citation Indexes for Science: A New Dimension in Documentation through Association of Ideas." Science 122, no. 3159: 108–111. https://doi.org/10.1126/science.122.3159.108. [link ↗] — Założycielska praca o citation analysis — fundament Science Citation Index (SCI) i Web of Science
Garfield, Eugene. 1979. "Citation Indexing: Its Theory and Application in Science, Technology, and Humanities." New York: Wiley. [link ↗] — Monografia — kompleksowa teoria indeksowania cytowań i scoring dorobku naukowego
Hirsch, J. E.. 2005. "An Index to Quantify an Individual's Scientific Research Output." Proceedings of the National Academy of Sciences 102, no. 46: 16569–16572. https://doi.org/10.1073/pnas.0507655102. [link ↗] — Wprowadzenie h-index — metryki ilościowej dorobku naukowego (citation count + production)
Moed, Henk F.. 2005. "Citation Analysis in Research Evaluation." Dordrecht: Springer. https://doi.org/10.1007/1-4020-3714-7. [link ↗] — Standardowa monografia o ewaluacji badań przez analizę cytowań — metodyka rankingu publikacji
Bornmann, Lutz, and Hans-Dieter Daniel. 2008. "What Do Citation Counts Measure? A Review of Studies on Citing Behavior." Journal of Documentation 64, no. 1: 45–80. https://doi.org/10.1108/00220410810844150. [link ↗] — Krytyczny przegląd: co naprawdę mierzą cytowania — uzasadnienie multi-criteria scoringu
Larivière, Vincent, and Yves Gingras. 2010. "On the Relationship Between Interdisciplinarity and Scientific Impact." Journal of the American Society for Information Science and Technology 61, no. 1: 126–131. https://doi.org/10.1002/asi.21226. [link ↗] — Empiryczny związek interdyscyplinarności z impactem — uzasadnienie ważenia review/meta-analiz
Hjørland, Birger. 2013. "Citation Analysis: A Social and Dynamic Approach to Knowledge Organization." Information Processing & Management 49, no. 6: 1313–1325. https://doi.org/10.1016/j.ipm.2013.07.001. [link ↗] — Społeczna i dynamiczna interpretacja analizy cytowań — kontekst organizacji wiedzy chemicznej
Bornmann, Lutz, and Rüdiger Mutz. 2014. "Growth Rates of Modern Science: A Bibliometric Analysis Based on the Number of Publications and Cited References." Journal of the Association for Information Science and Technology 66, no. 11: 2215–2222. https://doi.org/10.1002/asi.23329. [link ↗] — Analiza tempa wzrostu nauki + impact metrics — bazuje na cytowaniach jako proxy znaczenia naukowego
Wilsdon, James, et al.. 2015. "The Metric Tide: Report of the Independent Review of the Role of Metrics in Research Assessment and Management." Bristol: HEFCE. https://doi.org/10.13140/RG.2.1.4929.1363. [link ↗] — Niezależny raport o roli metryk w ewaluacji nauki — odpowiedzialne stosowanie cytowań w rankingu
📊 Automatycznie wyodrębnione tematy z abstraktów 3 publikacji dla CAS 60-18-4.
Algorytm: TF-IDF (Salton & Buckley 1988) — częstość terminu × odwrotna częstość dokumentowa.
analyses 3
protein 2
metabolite 2
🔍 Szczegóły rankingu (TF-IDF)
Tag
TF
DF
IDF
Score
analyses
3
2
2.946
8.838
protein
2
2
2.946
5.892
metabolite
2
2
2.946
5.892
📚 Naukowe referencje (Chicago Author-Date)
Salton, Gerard, and Christopher Buckley. 1988. "Term-Weighting Approaches in Automatic Text Retrieval." Information Processing & Management 24, no. 5: 513–523. https://doi.org/10.1016/0306-4573(88)90021-0. [link ↗] — Klasyczna praca o TF-IDF (Salton & Buckley 1988) — fundament wszystkich systemów IR / vector space model
Salton, Gerard. 1989. "Automatic Text Processing: The Transformation, Analysis, and Retrieval of Information by Computer." Reading, MA: Addison-Wesley. [link ↗] — Podręcznik — pełne ujęcie automatycznego przetwarzania tekstu, indeksowania i ważenia terminów
Egghe, Leo, and Ronald Rousseau. 1990. "Introduction to Informetrics: Quantitative Methods in Library, Documentation and Information Science." Amsterdam: Elsevier. [link ↗] — Klasyczna monografia informetrii — formalizacja praw rozkładu terminów (Zipf, Bradford, Lotka)
Belkin, Nicholas J., and W. Bruce Croft. 1992. "Information Filtering and Information Retrieval: Two Sides of the Same Coin?." Communications of the ACM 35, no. 12: 29–38. https://doi.org/10.1145/138859.138861. [link ↗] — Filtering vs retrieval — uzasadnienie używania TF-IDF zarówno do tagowania jak i wyszukiwania
Blei, David M., Andrew Y. Ng, and Michael I. Jordan. 2003. "Latent Dirichlet Allocation." Journal of Machine Learning Research 3: 993–1022. [link ↗] — Praca założycielska LDA — probabilistyczne modelowanie tematów (topic modeling)
Manning, Christopher D., Prabhakar Raghavan, and Hinrich Schütze. 2008. "Introduction to Information Retrieval, Chapter 6: Scoring, Term Weighting, and the Vector Space Model." Cambridge: Cambridge University Press. [link ↗] — Standardowy podręcznik IR — formalizacja TF-IDF, długości dokumentu, normalizacji cosinusowej
Robertson, Stephen, and Hugo Zaragoza. 2009. "The Probabilistic Relevance Framework: BM25 and Beyond." Foundations and Trends in Information Retrieval 3, no. 4: 333–389. https://doi.org/10.1561/1500000019. [link ↗] — BM25 — probabilistyczny następca TF-IDF; alternatywne ważenie dla scoringu tagów tematycznych
📊 Graf cytowań dla CAS 60-18-4.
Każdy węzeł = praca naukowa, krawędź A→B = praca A cytuje B. Dane z OpenAlex (Priem 2022).
⚡ Pobierz dane sieci
Sieć budowana on-demand z OpenAlex API (cache 24h).
📚 Naukowe referencje (Chicago Author-Date)
Garfield, Eugene. 1972. "Citation Analysis as a Tool in Journal Evaluation." Science 178, no. 4060: 471–479. https://doi.org/10.1126/science.178.4060.471. [link ↗] — Praca założycielska analizy cytowań — fundament journal impact factor i citation networks
Watts, Duncan J., and Steven H. Strogatz. 1998. "Collective Dynamics of "Small-World" Networks." Nature 393, no. 6684: 440–442. https://doi.org/10.1038/30918. [link ↗] — Small-world networks — fundament topologii grafów cytowań (krótkie ścieżki, wysokie clustering)
Page, Lawrence, Sergey Brin, Rajeev Motwani, and Terry Winograd. 1999. "The PageRank Citation Ranking: Bringing Order to the Web." Stanford InfoLab Technical Report 1999-66. [link ↗] — PageRank jako uogólnienie analizy cytowań — eigenvector centrality dla rankingu węzłów grafu
Newman, M. E. J.. 2003. "The Structure and Function of Complex Networks." SIAM Review 45, no. 2: 167–256. https://doi.org/10.1137/S003614450342480. [link ↗] — Przegląd struktury i funkcji sieci złożonych — degree distribution, centrality, community detection
Newman, Mark E. J.. 2010. "Networks: An Introduction." Oxford: Oxford University Press. https://doi.org/10.1093/acprof:oso/9780199206650.001.0001. [link ↗] — Standardowy podręcznik network science — degree centrality, citation graphs, klasteryzacja
van Eck, Nees Jan, and Ludo Waltman. 2014. "Visualizing Bibliometric Networks." In Measuring Scholarly Impact: Methods and Practice, edited by Y. Ding, R. Rousseau, and D. Wolfram, 285–320. Cham: Springer. https://doi.org/10.1007/978-3-319-10377-8_13. [link ↗] — Wizualizacja sieci bibliometrycznych (VOSviewer) — bezpośrednio relewantne dla widgetu vis.js
Priem, Jason, Heather Piwowar, and Richard Orr. 2022. "OpenAlex: A Fully-Open Index of Scholarly Works, Authors, Venues, Institutions, and Concepts." arXiv preprint arXiv:2205.01833. https://doi.org/10.48550/arXiv.2205.01833. [link ↗] — Dokumentacja techniczna OpenAlex API — 250M+ scholarly works, CC0, źródło danych grafu cytowań
OpenAlex. 2024. "OpenAlex Documentation: Works, Authors, Venues, Institutions, Concepts." OurResearch (technical docs). [link ↗] — Dokumentacja API używanego przez fetch_openalex_paper() — endpoint /works, mailto polite pool
Crossref. 2024. "Crossref REST API Documentation." Crossref (technical docs). [link ↗] — Komplementarne API DOI/citation — alternatywne źródło danych dla referenced_works
📚 REFERENCJE (Bibliografia zbiorcza, Chicago Author-Date) 9 pozycji
Wszystkie źródła naukowe cytowane w akordeonach powyżej dla CAS 60-18-4. Format: Chicago Manual of Style 17th ed., Author-Date system.
🗄️ Bazy danych naukowych
PubChem. 2026. PubChem Compound Summary: CAS 60-18-4. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=60-18-4. (Accessed 2026-06-08.)
NIST. 2026. NIST Chemistry WebBook: NIST Standard Reference Database 69. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=60-18-4. (Accessed 2026-06-08.)
Rumble, John R., ed.. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
📄 Artykuły naukowe (peer-reviewed)
Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.
L-Tyrosyna, należy do jednego z dwudziestu standardowych aminokwasów. Stanowi podstawę do syntetnyzowania protein. Odkryta przezniemieckiego chemika Justus von Liebig. Nazywana jest tyrosyl kiedy referujemy do grupy funkcjonalnej łańcucha aminokwasów. Oferowana L-Tyrosina jest produktem całkowicie syntetycznym wyprodukowanym w Nonsensia LAB. Kupujesz Tyrozynę o bardzo wysokiej czystości przekraczającej ≥ 99% masy netto.
Szczegółowe informacje na temat L-Tyrosine uzyskasz z naszego artykułu naukowego:
Brak danych — szablon ogólny 5–95% MeCN/H2O w 15 min (LSS heurystyka Snyder et al. 2010, ch. 9).
Kolumna: C18
Bufor: phosphate
Przepływ: 1 mL/min
logP (estymata): 0.9
Rampa: 12% → 95% B, 10 min
Całkowity czas analizy: 23 min
t (min)
%A
%B
flow (mL/min)
Komentarz
0
88
12
1
start (równowaga)
2
88
12
1
koniec hold init
12
5
95
1
koniec rampy LSS
17
5
95
1
mycie kolumny
18
88
12
1
powrót do init
23
88
12
1
reekwilibracja
📚 Naukowe referencje (Chicago Author-Date)
Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
Schoenmakers, Peter J.. 1986. "Optimization of Chromatographic Selectivity: A Guide to Method Development." Elsevier. ISBN 978-0-444-42681-5. — Numerical optimization of gradient programs.
Snyder, L. R., and J. W. Dolan. 2007. "High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model." Wiley. ISBN 978-0-471-70646-5. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." — Modern review of gradient retention models — basis for non-LSS extensions.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC."
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations."
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." — Reference for orthogonal gradient design (2D-LC second dimension).
Dolan, John W.. 2013. "When to Modify Method Conditions."
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial."
Carr, Peter W.. 2009. "The new physical chemistry of HPLC."
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations."
Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography."
REST: /wp-json/molgod/v1/hplc/gradient/60-18-4
📐 Wymiary kolumny — kalkulator van DeemterN=12 466
Wzór: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).
Wymiary
150 × 4.6 mm, 5 µm
Płyty teoretyczne (N)
12 466
N przy u_opt
12 500
HETP (obecna)
12.032 µm
HETP min
12 µm
Prędkość liniowa (u)
0.1003 cm/s
u_opt (van Deemter)
0.12 cm/s
Ciśnienie wsteczne (ΔP)
42.1 bar
Czas analizy (mart-vol)
2.49 min
📚 Naukowe referencje (Chicago Author-Date)
Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. https://doi.org/10.1021/acs.analchem.6b03506
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026
Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. https://doi.org/10.1021/ac101742z
REST: /wp-json/molgod/v1/hplc/column/60-18-4
🧪 Faza ruchoma — macierz kompatybilnościMISCIBLE
Składnik
Nazwa
UV cutoff (nm)
P'
Detektory
Rozp.
Acetonitrile (MeCN)
190
5.8
UV, MS, ELSD, RID, FLD
Rozp.
Water
190
10.2
UV, MS, ELSD, RID, FLD
Bufor
Phosphate (KH2PO4 / K2HPO4)
195
pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5
MS ✗
Detektor: UV
— kompatybilny z oboma rozpuszczalnikami.
📚 Naukowe referencje (Chicago Author-Date)
Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. https://doi.org/10.1021/acs.analchem.6b03506
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026
Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. https://doi.org/10.1021/ac101742z
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning. ISBN 978-1-305-57721-3.
Pavia, Donald L., Gary M. Lampman, George S. Kriz, and James R. Vyvyan. 2014. "Introduction to Spectroscopy." 5th ed. Cengage Learning. ISBN 978-1-285-46012-3.
Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer. ISBN 978-3-642-77479-9. https://doi.org/10.1007/978-3-642-77477-5
Sadek, Paul C.. 2002. "The HPLC Solvent Guide." 2nd ed. Wiley-Interscience. ISBN 978-0-471-41138-4.
Pretsch, Ernő, Philippe Bühlmann, and Martin Badertscher. 2009. "Structure Determination of Organic Compounds: Tables of Spectral Data." 4th ed. Springer. ISBN 978-3-540-93810-1. https://doi.org/10.1007/978-3-540-93810-1
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z
Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. ISBN 978-0-471-68162-4. https://doi.org/10.1002/9780470087954
Kim, Sunghwan, et al.. 2023. "PubChem 2023 update." Nucleic Acids Research 51: D1373-D1380 https://doi.org/10.1093/nar/gkac956
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182 https://doi.org/10.1002/jssc.200700026
Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z
chiral_table
O'Neil, Maryadele J., ed. 2013. The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals. 15th ed. Cambridge, UK: Royal Society of Chemistry.
chiral_table
Lide, David R., ed. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
dailymed
U.S. National Library of Medicine. 2026. "DailyMed: TOFACITINIB SOLUTION [NOVADOZ PHARMACEUTICALS LLC]." setid=327f6b60-1a5d-49e6-acff-18603d0ee9d0. https://dailymed.nlm.nih.gov/dailymed/drugInfo.cfm?setid=327f6b60-1a5d-49e6-acff-18603d0ee9d0
dailymed
U.S. National Library of Medicine. 2026. "DailyMed: ACETAZOLAMIDE TABLET [NORTHWESTERN MEMORIAL HEALTHCARE]." setid=4ef83f4e-d925-8b6a-e063-6294a90ad04c. https://dailymed.nlm.nih.gov/dailymed/drugInfo.cfm?setid=4ef83f4e-d925-8b6a-e063-6294a90ad04c
dailymed
U.S. National Library of Medicine. 2026. "DailyMed: FRESKARO EAR DROPS FOR SWIMMERS LIQUID [PHARMA NOBIS, LLC]." setid=4f724d85-cd38-41da-e063-6394a90a9fd7. https://dailymed.nlm.nih.gov/dailymed/drugInfo.cfm?setid=4f724d85-cd38-41da-e063-6394a90a9fd7
dailymed
U.S. National Library of Medicine. 2026. "DailyMed: LEVOTHYROXINE TABLET [NORTHWESTERN MEMORIAL HEALTHCARE]." setid=51dee8fe-25c4-ad9f-e063-6294a90a04bc. https://dailymed.nlm.nih.gov/dailymed/drugInfo.cfm?setid=51dee8fe-25c4-ad9f-e063-6294a90a04bc
dailymed
U.S. National Library of Medicine. 2026. "DailyMed: HYDROCORTISONE TABLET [NORTHWESTERN MEMORIAL HEALTHCARE]." setid=51e0f7e0-cd46-87cc-e063-6394a90a4e8f. https://dailymed.nlm.nih.gov/dailymed/drugInfo.cfm?setid=51e0f7e0-cd46-87cc-e063-6394a90a4e8f
dailymed
U.S. National Library of Medicine. 2026. "DailyMed: GUAIFENESIN TABLET, EXTENDED RELEASE [NORTHWESTERN MEMORIAL HEALTHCARE]." setid=51e1a5f5-577a-7f1e-e063-6394a90a00cb. https://dailymed.nlm.nih.gov/dailymed/drugInfo.cfm?setid=51e1a5f5-577a-7f1e-e063-6394a90a00cb
dailymed
U.S. National Library of Medicine. 2026. "DailyMed: OLMESARTAN MEDOXOMIL AND HYDROCHLOROTHIAZIDE TABLET, FILM COATED [SCIEGEN PHARMACEUTICALS INC]." setid=52332190-2a12-d205-e063-6394a90ab7c5. https://dailymed.nlm.nih.gov/dailymed/drugInfo.cfm?setid=52332190-2a12-d205-e063-6394a90ab7c5
dailymed
U.S. National Library of Medicine. 2026. "DailyMed: LASOLEX AC (MICONAZOLE NITRATE 2% ANTIFUNGAL) CREAM [PURETEK CORPORATION]." setid=52bb4bc1-e88f-f5ea-e063-6394a90ae1e8. https://dailymed.nlm.nih.gov/dailymed/drugInfo.cfm?setid=52bb4bc1-e88f-f5ea-e063-6394a90ae1e8
lens_org
Cambia. n.d. "The Lens — Scholar Search for CAS 60-18-4." https://www.lens.org/lens/search/scholar/list?q=60-18-4
lens_org
Cambia. n.d. "The Lens — Patent Search for CAS 60-18-4." https://www.lens.org/lens/search/patent/list?q=60-18-4
biorxiv
Watkins-Chow D, Pavan W. 2007. "Genomic copy number and expression variation within the C57BL/6J inbred mouse strain." bioRxiv. https://doi.org/10.1101/gr.6927808
biorxiv
Singh N, Han M. 1995. "sur-2, a novel gene, functions late in the let-60 ras-mediated signaling pathway during Caenorhabditis elegans vulval induction." bioRxiv. https://doi.org/10.1101/gad.9.18.2251
biorxiv
Sim S, Yao J, Weinberg D, et al.. 2011. "The zipcode-binding protein ZBP1 influences the subcellular location of the Ro 60-kDa autoantigen and the noncoding Y3 RNA." bioRxiv. https://doi.org/10.1261/rna.029207.111
biorxiv
Yang Q, Antonov I, Castillejos D, et al.. 2019. "Corrigendum: Intermediate-term memory in Aplysia involves neurotrophin signaling, transcription, and DNA methylation." bioRxiv. https://doi.org/10.1101/lm.049189.118
biorxiv
2012. "E3 Embryo Medium (60×)." bioRxiv. https://doi.org/10.1101/pdb.rec070540
crossref_events
Perdew J, Burke K, Ernzerhof M. 1996. "Generalized Gradient Approximation Made Simple." Physical Review Letters. https://doi.org/10.1103/physrevlett.77.3865 [Cited 200687×]
crossref_events
Fornell C, Larcker D. 1981. "Evaluating Structural Equation Models with Unobservable Variables and Measurement Error." Journal of Marketing Research. https://doi.org/10.1177/002224378101800104 [Cited 60996×]
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Lowe D. 2004. "Distinctive Image Features from Scale-Invariant Keypoints." International Journal of Computer Vision. https://doi.org/10.1023/b:visi.0000029664.99615.94 [Cited 45172×]
crossref_events
Krizhevsky A, Sutskever I, Hinton G. 2017. "ImageNet classification with deep convolutional neural networks." Communications of the ACM. https://doi.org/10.1145/3065386 [Cited 31398×]
crossref_events
Emsley P, Cowtan K. 2004. "<i>Coot</i>: model-building tools for molecular graphics." Acta Crystallographica Section D Biological Crystallography. https://doi.org/10.1107/s0907444904019158 [Cited 28962×]
crossref_events
Weigend F, Ahlrichs R. 2005. "Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy." Physical Chemistry Chemical Physics. https://doi.org/10.1039/b508541a [Cited 28211×]
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Brunauer S, Emmett P, Teller E. 1938. "Adsorption of Gases in Multimolecular Layers." Journal of the American Chemical Society. https://doi.org/10.1021/ja01269a023 [Cited 24351×]
crossref_events
Friedewald W, Levy R, Fredrickson D. 1972. "Estimation of the Concentration of Low-Density Lipoprotein Cholesterol in Plasma, Without Use of the Preparative Ultracentrifuge." Clinical Chemistry. https://doi.org/10.1093/clinchem/18.6.499 [Cited 23616×]
crossref_events
Guan W, Ni Z, Hu Y, et al.. 2020. "Clinical Characteristics of Coronavirus Disease 2019 in China." New England Journal of Medicine. https://doi.org/10.1056/nejmoa2002032 [Cited 21599×]
Oblicz współczynnik ogonowości USP (T) oraz asymetrię (As) z połówkowych szerokości piku. Wprowadź a (lewa półszerokość) i b (prawa półszerokość) zmierzone na 5% lub 10% wysokości piku.
📚 References (Chicago Author-Date)
USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. [link ↗] — Defines USP Tailing Factor T = (a+b)/(2a) measured at 5% peak height.
International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Tailing factor is a system suitability parameter (Section 6).
Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Original asymmetry factor As = b/a at 10% height (Foley & Dorsey 1983).
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2.4 — peak shape diagnostics and remedies.
Dolan, John W.. 2003. "Peak tailing and resolution." LCGC North America 21: 610-614 [link ↗] — How tailing factor degrades effective resolution.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗] — Modern numerical deconvolution for asymmetric peaks.
Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH. — Practical Tf and As thresholds for routine QC.
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." Wiley. https://doi.org/10.1002/9781119313793 [link ↗]
Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." Journal of Chromatography B 877: 2120-2129 https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗]
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182 https://doi.org/10.1002/jssc.200700026 [link ↗]
Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]
REST API: POST /wp-json/molgod/v1/hplc/peak-symmetry
📊 Kalkulator rozdzielczości i liczby półek (Rs, N, H)FEATURE K
Oblicz rozdzielczość Rs, liczbę półek teoretycznych N oraz HETP (H) dla pary pików HPLC. Wprowadź czasy retencji, szerokości pików (na 50% lub na podstawie) i długość kolumny.
📚 References (Chicago Author-Date)
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2 covers resolution, plate count and HETP fundamentals (Snyder et al. 2010).
USP General Chapter <621>. 2024. "Chromatography." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines Rs >= 1.5 acceptance criterion and N calculation methods.
Dolan, John W.. 2003. "How much resolution is enough?." LCGC North America 21: 350-353 [link ↗] — Practical guidance on Rs targets for routine method development.
Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289 https://doi.org/10.1016/0009-2509(56)80003-1 [link ↗] — Origin of N = 5.54·(tr/w0.5)² half-height plate count formulation.
Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker. ISBN 978-0-8247-1357-7. — Resolution equation Rs = (1/4)·√N·(α-1)/α·k/(1+k) (master equation).
Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Skewed-peak corrections to apparent N.
Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364 https://doi.org/10.1093/chromsci/15.9.352 [link ↗]
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗]
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182 https://doi.org/10.1002/jssc.200700026 [link ↗]
Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]
🧪 System Suitability — kalkulator live (USP <621>)FEATURE L
Wprowadź dane z 5-6 wstrzyknięć (areas, tr, tailing, plates) — kalkulator policzy %RSD, średnie i sprawdzi zgodność z USP <621>. Możesz wkleić CSV (po przecinku) lub edytować pojedyncze wartości.
📚 References (Chicago Author-Date)
USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines RSD area < 2%, tailing < 2.0, N > 2000 acceptance criteria.
International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Section 5.4 — system suitability is part of method validation.
US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. [link ↗] — CDER reviewer perspective on chromatographic validation expectations.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. — Chapter 2 — system suitability fundamentals (RSD, Tf, N).
Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." — Robustness vs. system suitability — design-of-experiments framework.
Rozet, Eric, et al.. 2013. "Analysis of recent pharmaceutical regulatory documents on analytical method validation."
European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. [link ↗] — EMA companion guideline with bioanalytical SS criteria.
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. — UHPLC-specific suitability adjustments (n=5 vs. n=6).
Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience.
AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. [link ↗] — Alternative SS thresholds for food/dietary samples.
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial."
Carr, Peter W.. 2009. "The new physical chemistry of HPLC."
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations."
Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography."
REST API: POST /wp-json/molgod/v1/hplc/suitability
📊
Complete HPLC Method Guide
Peer-Reviewed
Molecule-specific scenarios, troubleshooting, and literature references
📈 Molecular Predictor
Przewidywane parametry dla tej molekuły (CAS 60-18-4) bazują na literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).
⏱️Retention Time
-4.55 min
Range: 0.5 – -5.92
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
👁️UV λmax
254 nm
confidence: medium
Aromatic ring detected → 254 nm optimal
🧪Concentration
0.5 mg/mL
= 2.76 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
⚗️Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 utrzymuje neutralną formę (lepszy peak shape)
💉Injection Volume
20 μL
confidence: medium
Mniejsza objętość dla większych cząsteczek (unikanie peak broadening)
⚠️ Predykcje oparte na modelach chemometrycznych — wymagają walidacji z rzeczywistym pomiarem. Confidence: low/medium/high zależnie od dostępnych deskriptorów.
⚠ Real Chemist Problem
Rozpuszczanie próbki — w czym?
Standard w ampułce. Rozpuścić w wodzie? ACN? Methanol? Protokół nie mówi. Niewłaściwy solvent → piki rozmazane.
Volatile: MS-compatible (evaporates without residue)
pH range: 6.5–8.5 (ideal for most organic acids)
Shelf life: 4 weeks @ 4°C (make fresh weekly)
Concentration: 10 mM optimal (higher = ion suppression in MS)
Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.
💵 Cost Savings Calculator
Ile zaoszczędzisz używając naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.
1. Solwenty — ACN vs MeOH
—
Nasza (ACN)
Alternatywa (MeOH)
Cena/L
115 zł
70 zł
Runtime/sample
23 min
32 min (+40%)
Back pressure
150 bar
210 bar
Solwent/sample
~130 mL
~180 mL
Koszt/sample
~5 zł
~4.5 zł
Czas/sample
23 min
32 min
Czas pracy chemika
—
—
Total/kwartał
—
—
2. Kolumna — z guard vs bez
—
Nasza (z guard)
Bez guard
Guard column
200 zł / 100 inj
—
Main column lifetime
2000 inj
500 inj
Kolumny / kwartał
—
—
Guards / kwartał
—
—
Downtime wymiany (h)
—
—
Total/kwartał
—
—
3. Rozwój metody — SOP vs scratch
—
Nasza (SOP template)
Custom dev
Wstępna konfiguracja
1 h (use template)
40 h (screening faz, kolumn, gradientów)
Walidacja (ICH Q2)
8 h
24 h
Dokumentacja
2 h (edit template)
16 h
Ryzyko OOS w Q1
~2%
~15%
Total (jednorazowo)
—
—
4. Fast gradient (high-throughput) — ROI
—
Fast (5 min)
Standard (23 min)
Runtime/sample
5 min
23 min
Próbek/8h shift
—
—
Shifts potrzebnych
—
—
Koszt pracy
—
—
Savings
—
—
Łączne oszczędności roczne:—
❓ Frequently Asked Questions
Dla logP=-2.3 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=181.19, CAS 60-18-4) zaczynaj od ACN w gradiencie 5→95% B.
Dla logP=-2.3 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=181.19, CAS 60-18-4) zaczynaj od ACN w gradiencie 5→95% B.
Twoje impurities eluują razem w wąskim oknie 5-8 min. Runtime 30 min zbyt długi. Jak użyć Snyder-Dolan LSS do optymalizacji?
✅ Our Gradient Strategy
Initial hold 0–2 min @ 5% B — próbka adsorbuje na head
Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
Final hold 15–20 min @ 95% B — elute strongly retained
Re-equilibrate 20–23 min back to 5% B + 5 col.volumes
🔧 Gradient Visualizer
Gradient Timeline
#
Time
%B start
%B end
Duration
Slope (Δ%B/min)
Step
Slope & Dwell Volume Test
—
Slope (Δ%B/min)
—
Gradient volume (mL)
—
Dwell vol estimate (mL)
—
k*·t0 (dla Rs)
💡 Rule of thumb: slope 2-5 %B/min daje best peak shape · dwell vol = puste rurki od pompy do kolumny (sprawdź blank run bez kolumny) · k*·t0 ≥ 3 dla Rs ≥ 2.0.
📚 Snyder-Dolan LSS Model
Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.
❓ Frequently Asked Questions
Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.
Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid (logP=-2.3) → szacunkowe Rt=-4.55 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.
Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid (logP=-2.3) → szacunkowe Rt=-4.55 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.
Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid (CAS 60-18-4) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.
Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid (CAS 60-18-4) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.
Nie wiesz jaka λ_max. DAD ma 200–800 nm. Zestaw szeroki czy wąski? Użyć bandwidth 4 czy 16 nm?
✅ Sample Prep Protocol
Rozpuść 10 mg próbki w 10 mL mobile phase (początkowa kompozycja)
Sonikuj 5 min → vortex 30 s
Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
Transfer 1 mL do HPLC vial z septum PTFE/silikon
Przechowuj 4°C max 48h
📚 Why Filter 0.22 μm?
Cząstki >0.22 μm zatykają inlet frit kolumny. Pressure rośnie +50 bar per 100 wstrzyknięć. Column lifetime spada z 2000 do 500 wstrzyknięć. Filter cost: 2 zł. Column cost: 1800 zł.
📄
Complete Method PDF
Full protocol with all parameters
📋
SOP Template
GMP-compliant SOP template
✓
Validation Protocol
ICH Q2(R1) validation template
📚
Bibliography (.bib)
All references in BibTeX format
🚨
Forensic Fix — real failure stories
Lessons learned
Prawdziwe wpadki chemików — co się stało, co pomogło, czego unikać.
FDA finding — audit trail disabled
Director of QC, pharma2025-11-04Poziom 5/5
Co się stało:
FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.
💡 Lekcja:
Privileged access review MIESIĘCZNIE. Disable audit trail nigdy nie powinno być włączone na prod. HR offboarding MUSI triggerować IT revocation access. Koszt: 483 form + 6 miesięcy remediation.
Transfer method z Warszawy do Kraków fail
R&D team, 2 sites2025-09-18Poziom 5/5
Co się stało:
Wpierw robiliśmy w Warsaw lab. Transfer do Kraków: każdy Rt shifted +0.8 min, Rs w granicy 1.9-2.1. Investigation: różne bufory producenta (Merck vs Sigma-Aldrich) miały 0.2 różnicę w pH. 6 tygodni transfer revalidation.
💡 Lekcja:
Transfer wymaga SPEC na buffer (producent, grade, LOT). Nie tylko „NH4HCO3 10 mM pH 7.0". Zrób system suitability wstępne na nowym sprzęcie przed pełnym transferem.
🤖 Ask AI About This Method
Hi — I'm trained on all scenarios, FAQ, and literature for this method. Ask me anything.
👥 Podziel się swoim scenariuszem
Masz doświadczenie z tą metodą? Problem który rozwiązałaś? Wpadka której chcesz oszczędzić innym? Napisz — po akceptacji moderatora pojawi się tutaj jako „real case".
🧪 Quiz chemiczny (test wiedzy o tej substancji)
Bibliografia (Chicago)
Gee, James Paul. 2003. "What Video Games Have to Teach Us About Learning and Literacy." Palgrave Macmillan.
Deterding, Sebastian, Dan Dixon, Rilla Khaled, and Lennart Nacke. 2011. "From Game Design Elements to Gamefulness: Defining Gamification." Proceedings of MindTrek 2011.
Hamari, Juho, Jonna Koivisto, and Harri Sarsa. 2014. "Does Gamification Work? A Literature Review of Empirical Studies on Gamification." HICSS 2014.
Kapp, Karl M. 2012. "The Gamification of Learning and Instruction." Pfeiffer.
Werbach, Kevin, and Dan Hunter. 2012. "For the Win: How Game Thinking Can Revolutionize Your Business." Wharton Digital Press.
Mayer, Richard E. 2009. "Multimedia Learning." 2nd ed. Cambridge University Press.
Sweller, John, Paul Ayres, and Slava Kalyuga. 2011. "Cognitive Load Theory." Springer.
Bloom, Benjamin S. 1956. "Taxonomy of Educational Objectives, Handbook 1: Cognitive Domain." David McKay.
Anderson, Lorin W., et al. 2001. "A Taxonomy for Learning, Teaching, and Assessing." Longman.
Black, Paul, and Dylan Wiliam. 2009. "Developing the Theory of Formative Assessment." Educational Assessment, Evaluation and Accountability 21 (1): 5-31.
Marzano, Robert J., and John S. Kendall. 2007. "The New Taxonomy of Educational Objectives." 2nd ed. Corwin Press.
Bonk, Curtis J., and Charles R. Graham, eds. 2006. "The Handbook of Blended Learning." Pfeiffer.
Christensen, Clayton M., Michael B. Horn, and Curtis W. Johnson. 2008. "Disrupting Class: How Disruptive Innovation Will Change the Way the World Learns." McGraw-Hill.
🔄 Alternatywne produkty
⚠️ UWAGA NAUKOWA — Single-CAS Integrity Poniżej wymienione są INNE molekuły (alternatywy strukturalne / podobieństwo Tanimoto). Wszystkie wartości fizykochemiczne (MW, pKa, LD50, GHS, spectra) dotyczą TYCH alternatyw, NIE bieżącej molekuły (CAS 60-18-4). Dla danych bieżącej molekuły sprawdź akordeony "Dane chemiczne", "GHS", "Toksykologia" powyżej.
CRC Handbook 91st ed. Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
CRC Handbook 105th ed. Haynes, William M., David R. Lide, and Thomas J. Bruno, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
NIST WebBook — link Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
PubChem CID 6057 — link Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. PubChem CID 6057.
DrugBank DB00135 — link Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275. DrugBank ID DB00135.
ChEMBL CHEMBL925 — link Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192. ChEMBL ID CHEMBL925.
HMDB HMDB0000158 — link Wishart, David S., AnChi Guo, Eponine Oler, Fei Wang, Afia Anjum, Harrison Peters, Raynard Dizon, et al. 2022. "HMDB 5.0: the Human Metabolome Database for 2022." Nucleic Acids Research 50 (D1): D622-D631.
KEGG COMPOUND C00082 — link Kanehisa, Minoru, Miho Furumichi, Yoko Sato, Masayuki Kawashima, and Mari Ishiguro-Watanabe. 2023. "KEGG for taxonomy-based analysis of pathways and genomes." Nucleic Acids Research 51 (D1): D587-D592.
IUPAC Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
IUPAC Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
NIST Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
Textbook Nelson, David L., and Michael M. Cox. 2017. Lehninger Principles of Biochemistry. 7th ed. New York: W. H. Freeman.
Bibliografia metody (Chicago)
Henderson, L. J. 1908. "Concerning the Relationship between the Strength of Acids and Their Capacity to Preserve Neutrality." American Journal of Physiology 21 (4): 173-179.
Hasselbalch, K. A. 1917. "Die Berechnung der Wasserstoffzahl des Blutes aus der freien und gebundenen Kohlensäure desselben." Biochemische Zeitschrift 78: 112-144.
Po, Henry N., and N. M. Senozan. 2001. "The Henderson-Hasselbalch Equation: Its History and Limitations." Journal of Chemical Education 78 (11): 1499-1503.
Avdeef, Alex. 2012. "Absorption and Drug Development: Solubility, Permeability, and Charge State." 2nd ed. Wiley.
Avdeef, Alex. 2007. "Solubility of sparingly-soluble ionizable drugs." Advanced Drug Delivery Reviews 59 (7): 568-590.
Volgyi, Gergely, et al. 2007. "Potentiometric and spectrophotometric pKa determination of water-insoluble compounds." Analytica Chimica Acta 583 (2): 418-428.
Fini, Adamo, Giuseppe Fazio, and Giuseppina Feroci. 1997. "Solubility and solubilization properties of non-steroidal anti-inflammatory drugs." Pharmaceutica Acta Helvetiae 70 (4): 305-318.
Mauger, John W., Anthony N. Paruta, and Robert J. Gerraughty. 1972. "Solubilities of sulfadiazine, sulfisomidine, and sulfadimethoxine." Journal of Pharmaceutical Sciences 61 (1): 94-97.
Lyman, Warren J., William F. Reehl, and David H. Rosenblatt. 1990. "Handbook of Chemical Property Estimation Methods." American Chemical Society.
Marcus, Yizhak. 1998. "The Properties of Solvents." Wiley.
Atkins, Peter, and Julio de Paula. 2014. Atkins' Physical Chemistry. 11th ed. Oxford: Oxford University Press.
Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
Haynes, William M., David R. Lide, and Thomas J. Bruno, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380.
Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275.
Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192.
Wishart, David S., AnChi Guo, Eponine Oler, Fei Wang, Afia Anjum, Harrison Peters, Raynard Dizon, et al. 2022. "HMDB 5.0: the Human Metabolome Database for 2022." Nucleic Acids Research 50 (D1): D622-D631.
Kanehisa, Minoru, Miho Furumichi, Yoko Sato, Masayuki Kawashima, and Mari Ishiguro-Watanabe. 2023. "KEGG for taxonomy-based analysis of pathways and genomes." Nucleic Acids Research 51 (D1): D587-D592.
Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
Nelson, David L., and Michael M. Cox. 2017. Lehninger Principles of Biochemistry. 7th ed. New York: W. H. Freeman.
📄 Certyfikaty Analiz (CoA)CAS 60-18-4brak
Brak certyfikatów dla tego produktu w bazie.
📚 Naukowe referencje (Chicago Author-Date) — kliknij aby rozwinąć
Standardy zarządzania batchami i certyfikacji laboratoryjnej — 13 niezależnych źródeł (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).
International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients
REST API: /wp-json/molgod/v1/coa/product/415
📈 Predyktor widma UV-VIS (200-400 nm)λmax 274 nm
Związek
L-Tyrosine
λmax
274 nm
λmin
250 nm
εmax (M⁻¹·cm⁻¹)
1 420
Rozpuszczalnik (zapytanie)
water
Rozpuszczalnik (referencja)
water
Stężenie (M)
1e-4
Długość drogi (cm)
1
FWHM krzywej
48 nm
Model: krzywa Gaussa wycentrowana na λmax ze skalowaniem Beer-Lamberta A = ε · c · l. Transmitancja T = 10^(-A) · 100%.
📚 Naukowe referencje (Chicago Author-Date)
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning.
Pavia, Donald L., Gary M. Lampman, George S. Kriz, and James R. Vyvyan. 2014. "Introduction to Spectroscopy." 5th ed. Cengage Learning.
Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik 162 (5): 78-88.
Lambert, Johann Heinrich. 1760. "Photometria sive de mensura et gradibus luminis, colorum et umbrae." Augsburg: Klett.
Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer.
Silverstein, Robert M., Francis X. Webster, David J. Kiemle, and David L. Bryce. 2014. "Spectrometric Identification of Organic Compounds." 8th ed. Hoboken, NJ: Wiley.
Pretsch, Ernő, Philippe Bühlmann, and Martin Badertscher. 2020. "Structure Determination of Organic Compounds: Tables of Spectral Data." 5th ed. Berlin: Springer.
Sadek, Paul C. 2002. "The HPLC Solvent Guide." 2nd ed. New York: Wiley-Interscience. ISBN 978-0-471-41138-4.
Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill.
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley.
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International.
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press.
Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
Aktualnie nie znaleziono publicznych metadanych patentowych dla tej substancji w Crossref / OpenAlex. Dane uzupełnimy automatycznie po odświeżeniu cache (24h).
📚 References (Chicago Author-Date) — click to expand
World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.
Wermuth, Camille G., David Aldous, Pierre Raboisson, and Didier Rognan, eds. 2015. "The Practice of Medicinal Chemistry." 4th ed. London: Academic Press.
Silverman, Richard B., and Mark W. Holladay. 2014. "The Organic Chemistry of Drug Design and Drug Action." 3rd ed. London: Academic Press.
Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
Wishart, David S., Yannick D. Feunang, An C. Guo, et al. 2018. "DrugBank 5.0: A Major Update to the DrugBank Database for 2018." Nucleic Acids Research 46 (D1): D1074-D1082.
Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
Stereochemia, skręcalność właściwa i rekomendowana kolumna chiralna HPLC dla CAS 60-18-4 (CIP per Cahn-Ingold-Prelog 1966).
Centra stereogeniczne
1
Konfiguracja
(S) — lewoskrętna konfiguracja absolutna (CIP)
Skręcalność właściwa [α]D20
-10,60°
(−) lewoskrętne • rozp.: 5% HCl • c=4, 25°C
Rekomendowana kolumna HPLC
Crownpak CR(+)
Faza ruchoma (eluent)
HClO4(aq) pH 1.5
Bibliografia (Chicago author-date)
Eliel, Ernest L., Samuel H. Wilen, and Lewis N. Mander. 1994. "Stereochemistry of Organic Compounds." New York: Wiley.
Cahn, Robert S., Christopher Ingold, and Vladimir Prelog. 1966. "Specification of Molecular Chirality." Angewandte Chemie International Edition 5 (4): 385-415. https://doi.org/10.1002/anie.196603851.
Francotte, Eric, and Wolfgang Lindner, eds. 2006. "Chirality in Drug Research." Weinheim: Wiley-VCH.
U.S. FDA. 1992. "FDA's Policy Statement for the Development of New Stereoisomeric Drugs." Chirality 4 (5): 338-340. https://doi.org/10.1002/chir.530040513.
Patrick, Graham L. 2017. "An Introduction to Medicinal Chemistry." 6th ed. Oxford: Oxford University Press.
Silverman, Richard B., and Mark W. Holladay. 2014. "The Organic Chemistry of Drug Design and Drug Action." 3rd ed. London: Academic Press.
Wermuth, Camille G., David Aldous, Pierre Raboisson, and Didier Rognan, eds. 2015. "The Practice of Medicinal Chemistry." 4th ed. London: Academic Press.
Goodman, Louis S., Laurence L. Brunton, Randa Hilal-Dandan, and Bjorn C. Knollmann. 2017. "Goodman & Gilman's: The Pharmacological Basis of Therapeutics." 13th ed. New York: McGraw-Hill.
Kerns, Edward H., and Li Di. 2008. "Drug-Like Properties: Concepts, Structure Design and Methods." Burlington, MA: Academic Press.
Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
Wishart, David S., Yannick D. Feunang, An C. Guo, et al. 2018. "DrugBank 5.0: A Major Update to the DrugBank Database for 2018." Nucleic Acids Research 46 (D1): D1074-D1082.
Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
Easson, Leslie H., and Edgar Stedman. 1933. "Studies on the relationship between chemical constitution and physiological action: molecular dissymmetry and physiological activity." Biochemical Journal 27 (4): 1257-1266. https://doi.org/10.1042/bj0271257.
Pirkle, William H., and Thomas C. Pochapsky. 1989. "Considerations of chiral recognition relevant to the liquid chromatography separation of enantiomers." Chemical Reviews 89 (2): 347-362. https://doi.org/10.1021/cr00092a006.
Dale, James A., and Harry S. Mosher. 1973. "Nuclear magnetic resonance enantiomer reagents: configurational correlations via nuclear magnetic resonance chemical shifts of diastereomeric mandelate, O-methylmandelate, and α-methoxy-α-trifluoromethylphenylacetate (MTPA) esters." Journal of the American Chemical Society 95 (2): 512-519. https://doi.org/10.1021/ja00783a034.
Beesley, Thomas E., and Raymond P. W. Scott. 1998. Chiral Chromatography. Chichester: John Wiley & Sons.
Allenmark, Stig G. 1991. Chromatographic Enantioseparation: Methods and Applications. 2nd ed. New York: Ellis Horwood.
Wainer, Irving W., ed. 1993. Drug Stereochemistry: Analytical Methods and Pharmacology. 2nd ed. New York: Marcel Dekker.
Aboul-Enein, Hassan Y., and Irving W. Wainer, eds. 1997. The Impact of Stereochemistry on Drug Development and Use. New York: John Wiley & Sons.
Ahuja, Satinder, ed. 2000. Chiral Separations by Liquid Chromatography. ACS Symposium Series 471. Washington, DC: American Chemical Society.
Maier, Norbert M., Pilar Franco, and Wolfgang Lindner. 2001. "Separation of enantiomers: needs, challenges, perspectives." Journal of Chromatography A 906 (1-2): 3-33. https://doi.org/10.1016/S0021-9673(00)00532-X.
Schurig, Volker. 2001. "Separation of enantiomers by gas chromatography." Journal of Chromatography A 906 (1-2): 275-299. https://doi.org/10.1016/S0021-9673(00)00505-7.
Okamoto, Yoshio, and Eiji Yashima. 1998. "Polysaccharide derivatives for chromatographic separation of enantiomers." Angewandte Chemie International Edition 37 (8): 1020-1043. https://doi.org/10.1002/(SICI)1521-3773(19980504)37:8<1020::AID-ANIE1020>3.0.CO;2-5.
Lämmerhofer, Michael. 2010. "Chiral recognition by enantioselective liquid chromatography: mechanisms and modern chiral stationary phases." Journal of Chromatography A 1217 (6): 814-856. https://doi.org/10.1016/j.chroma.2009.10.022.
Caner, Hava, Eli Groner, Liron Levy, and Israel Agranat. 2004. "Trends in the development of chiral drugs." Drug Discovery Today 9 (3): 105-110. https://doi.org/10.1016/S1359-6446(03)02904-0.
Agranat, Israel, Hava Caner, and John Caldwell. 2002. "Putting chirality to work: the strategy of chiral switches." Nature Reviews Drug Discovery 1 (10): 753-768. https://doi.org/10.1038/nrd915.
Crosby, John. 1991. "Synthesis of optically active compounds: a large-scale perspective." Tetrahedron 47 (27): 4789-4846. https://doi.org/10.1016/S0040-4020(01)80950-6.
Nguyen, Lien Ai, Hua He, and Chuong Pham-Huy. 2006. "Chiral drugs: an overview." International Journal of Biomedical Science 2 (2): 85-100.
Eriksson, Tommy, Sven Björkman, and Peter Höglund. 2001. "Clinical pharmacology of thalidomide." European Journal of Clinical Pharmacology 57 (5): 365-376. https://doi.org/10.1007/s002280100320.
Evans, Andrew M. 2007. "Comparative pharmacology of S(+)-ibuprofen and (RS)-ibuprofen." Clinical Rheumatology 20 (Suppl 1): S9-S14. https://doi.org/10.1007/BF03342661.
IUPAC. 1996. "Basic terminology of stereochemistry (IUPAC recommendations 1996)." Pure and Applied Chemistry 68 (12): 2193-2222. https://doi.org/10.1351/pac199668122193.
Mislow, Kurt, and Jay Siegel. 1984. "Stereoisomerism and local chirality." Journal of the American Chemical Society 106 (11): 3319-3328. https://doi.org/10.1021/ja00323a043.
Francotte, Eric R. 2001. "Enantioselective chromatography as a powerful alternative for the preparation of drug enantiomers." Journal of Chromatography A 906 (1-2): 379-397. https://doi.org/10.1016/S0021-9673(00)00951-1.
Welch, Christopher J. 1994. "Evolution of chiral stationary phase design in the Pirkle laboratories." Journal of Chromatography A 666 (1-2): 3-26. https://doi.org/10.1016/0021-9673(94)80367-6.
Armstrong, Daniel W., Yibing Tang, Shengsheng Chen, et al. 1994. "Macrocyclic antibiotics as a new class of chiral selectors for liquid chromatography." Analytical Chemistry 66 (9): 1473-1484. https://doi.org/10.1021/ac00081a019.
Pirkle, William H., Donn W. House, and Jerald M. Finn. 1980. "Broad spectrum resolution of optical isomers using chiral high-performance liquid chromatographic bonded phases." Journal of Chromatography A 192 (1): 143-158. https://doi.org/10.1016/S0021-9673(80)80043-3.
European Directorate for the Quality of Medicines & HealthCare. 2024. European Pharmacopoeia 11.5: Chapter 2.2.7 Optical rotation. Strasbourg: EDQM Council of Europe.
United States Pharmacopeial Convention. 2024. USP-NF General Chapter <781> Optical Rotation. Rockville, MD: USP.
Gal, Joseph. 2017. "Pasteur and the art of chirality." Nature Chemistry 9 (7): 604-605. https://doi.org/10.1038/nchem.2790.
Pasteur, Louis. 1848. "Mémoire sur la relation qui peut exister entre la forme cristalline et la composition chimique, et sur la cause de la polarisation rotatoire." Comptes rendus de l'Académie des sciences 26: 535-538.
Le Bel, Joseph A. 1874. "Sur les relations qui existent entre les formules atomiques des corps organiques et le pouvoir rotatoire de leurs dissolutions." Bulletin de la Société Chimique de France 22: 337-347.
van 't Hoff, Jacobus Henricus. 1874. "Voorstel tot uitbreiding der tegenwoordige in de scheikunde gebruikte structuur-formules in de ruimte, benevens een daarmede samenhangende opmerking omtrent het verband tusschen optisch actief vermogen en chemische constitutie van organische verbindingen." Utrecht: J. Greven.
☢️ Dane toksykologiczne
Brak klasyfikacji IARC ani danych EPA IRIS dla tej substancji (CAS: 60-18-4).
Bibliografia (rozszerzona) (24)
Wszystkie pozycje sa wyswietlane - bibliografia jest addytywna i nie jest skracana ani limitowana.
BUILTINCrossref. 2024. "Crossref REST API Documentation."link[dostep: 2026-04-27]CC0 (metadata)
BUILTINPriem, Jason, Heather Piwowar, and Richard Orr. 2022. "OpenAlex: A Fully-Open Index of Scholarly Works, Authors, Venues, Institutions, and Concepts." arXiv preprint arXiv:2205.01833.link[dostep: 2026-04-27]CC0 (data); arXiv preprint
BUILTINMendoza, Manuel, and Christopher Belter. 2018. "Citation Analysis: A Practitioner's Guide." Journal of the Medical Library Association 106 (1): 47-55.link[dostep: 2026-04-27]CC-BY 4.0
BUILTINWilsdon, James, et al. 2015. The Metric Tide: Report of the Independent Review of the Role of Metrics in Research Assessment and Management. Bristol: HEFCE.link[dostep: 2026-04-27]Open (HEFCE/UKRI)
BUILTINBornmann, Lutz, and Ruediger Mutz. 2014. "Growth Rates of Modern Science: A Bibliometric Analysis Based on the Number of Publications and Cited References." Journal of the Association for Information Science and Technology 66 (11): 2215-2222.link[dostep: 2026-04-27]Subscription (Wiley)
BUILTINvan Eck, Nees Jan, and Ludo Waltman. 2014. "Visualizing Bibliometric Networks." In Measuring Scholarly Impact: Methods and Practice, edited by Y. Ding, R. Rousseau, and D. Wolfram, 285-320. Cham: Springer.link[dostep: 2026-04-27]Subscription (Springer)
BUILTINHjorland, Birger. 2013. "Citation Analysis: A Social and Dynamic Approach to Knowledge Organization." Information Processing & Management 49 (6): 1313-1325.link[dostep: 2026-04-27]Subscription (Elsevier)
BUILTINLozano, George A., Vincent Lariviere, and Yves Gingras. 2012. "The Weakening Relationship Between the Impact Factor and Papers' Citations in the Digital Age." Journal of the American Society for Information Science and Technology 63 (11): 2140-2145.link[dostep: 2026-04-27]Subscription (Wiley)
BUILTINLariviere, Vincent, and Yves Gingras. 2010. "On the Relationship Between Interdisciplinarity and Scientific Impact." Journal of the American Society for Information Science and Technology 61 (1): 126-131.link[dostep: 2026-04-27]Subscription (Wiley)
BUILTINRobertson, Stephen, and Hugo Zaragoza. 2009. "The Probabilistic Relevance Framework: BM25 and Beyond." Foundations and Trends in Information Retrieval 3 (4): 333-389.link[dostep: 2026-04-27]Subscription (Now Publishers)
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