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COLMARppm: A Web Server Tool for the Accurate and Rapid Pre..:
Nick Rigel
;
Da-Wei Li
;
Rafael Brüschweiler
doi:10.1021/acs.analchem.3c03677.s001. , 2023
Link:
https://doi.org/10.1021/acs.analchem.3c03677.s001
RT Journal T1
COLMARppm: A Web Server Tool for the Accurate and Rapid Prediction of 1 H and 13 C NMR Chemical Shifts of Organic Molecules and Metabolites
UL https://suche.suub.uni-bremen.de/peid=base-ftdeakinunifig:oai:figshare.com:article_24919080&Exemplar=1&LAN=DE A1 Nick Rigel A1 Da-Wei Li A1 Rafael Brüschweiler YR 2023 K1 Biophysics K1 Biochemistry K1 Pharmacology K1 Biotechnology K1 Sociology K1 Inorganic Chemistry K1 Biological Sciences not elsewhere classified K1 Chemical Sciences not elsewhere classified K1 Information Systems not elsewhere classified K1 web server tool K1 metabolites within seconds K1 human metabolome database K1 high computational cost K1 g K1 metabolites K1 quantum chemical methods K1 empirical prediction strategy K1 nuclear magnetic resonance K1 experimental chemical shifts K1 c chemical shifts K1 20 compounds taken K1 chemical shift prediction K1 nmr motif information K1 13 </ sup K1 1 </ sup K1 elucidating chemical structures K1 nmr chemical shifts K1 improved prediction accuracy K1 chemical shifts K1 chemical structures K1 rapid prediction K1 resonance assignment K1 candidate compounds K1 candidate structures K1 accurate prediction K1 wide range K1 whose spectra K1 unique features K1 standard conditions K1 small molecules K1 organic molecules K1 one approach K1 metabolomics workflows K1 metabolomics research K1 metabolomics databases K1 major bottleneck K1 long history K1 large number K1 experimentally measured K1 directly incorporated JF doi:10.1021/acs.analchem.3c03677.s001 LK http://dx.doi.org/https://doi.org/10.1021/acs.analchem.3c03677.s001 DO https://doi.org/10.1021/acs.analchem.3c03677.s001 SF ELIB - SuUB Bremen
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