Information retrieval and text mining technologies for chemistry
Efficient access to chemical information contained in scientific literature, patents, technical
reports, or the web is a pressing need shared by researchers and patent attorneys from …
reports, or the web is a pressing need shared by researchers and patent attorneys from …
LIPID MAPS: update to databases and tools for the lipidomics community
MJ Conroy, RM Andrews, S Andrews… - Nucleic acids …, 2024 - academic.oup.com
Abstract LIPID MAPS (LIPID Metabolites and Pathways Strategy), www. lipidmaps. org,
provides a systematic and standardized approach to organizing lipid structural and …
provides a systematic and standardized approach to organizing lipid structural and …
CHEMDNER: The drugs and chemical names extraction challenge
Natural language processing (NLP) and text mining technologies for the chemical domain
(ChemNLP or chemical text mining) are key to improve the access and integration of …
(ChemNLP or chemical text mining) are key to improve the access and integration of …
PubChem chemical structure standardization
Background PubChem is a chemical information repository, consisting of three primary
databases: Substance, Compound, and BioAssay. When individual data contributors submit …
databases: Substance, Compound, and BioAssay. When individual data contributors submit …
Comprehensive chemical characterization of the aerosol generated by a heated tobacco product by untargeted screening
MC Bentley, M Almstetter, D Arndt, A Knorr… - Analytical and …, 2020 - Springer
A suite of untargeted methods has been applied for the characterization of aerosol from the
Tobacco Heating System 2.2 (THS2. 2), a heated tobacco product developed by Philip …
Tobacco Heating System 2.2 (THS2. 2), a heated tobacco product developed by Philip …
A complex matrix characterization approach, applied to cigarette smoke, that integrates multiple analytical methods and compound identification strategies for non …
D Arndt, C Wachsmuth, C Buchholz… - … in Mass Spectrometry, 2020 - Wiley Online Library
Rationale For the characterization of the chemical composition of complex matrices such as
tobacco smoke, containing more than 6000 constituents, several analytical approaches …
tobacco smoke, containing more than 6000 constituents, several analytical approaches …
Experimental and chemoinformatics study of tautomerism in a database of commercially available screening samples
L Guasch, W Yapamudiyansel, ML Peach… - Journal of Chemical …, 2016 - ACS Publications
We investigated how many cases of the same chemical sold as different products (at
possibly different prices) occurred in a prototypical large aggregated database and …
possibly different prices) occurred in a prototypical large aggregated database and …
Consistency of systematic chemical identifiers within and between small-molecule databases
Background Correctness of structures and associated metadata within public and
commercial chemical databases greatly impacts drug discovery research activities such as …
commercial chemical databases greatly impacts drug discovery research activities such as …
Sachem: a chemical cartridge for high-performance substructure search
Background Structure search is one of the valuable capabilities of small-molecule
databases. Fingerprint-based screening methods are usually employed to enhance the …
databases. Fingerprint-based screening methods are usually employed to enhance the …
Prediction models of retention indices for increased confidence in structural elucidation during complex matrix analysis: application to gas chromatography coupled …
E Dossin, E Martin, P Diana, A Castellon… - Analytical …, 2016 - ACS Publications
Monitoring of volatile and semivolatile compounds was performed using gas
chromatography (GC) coupled to high-resolution electron ionization mass spectrometry …
chromatography (GC) coupled to high-resolution electron ionization mass spectrometry …