Henrique dos Santos Silva Dissertation for Master’s Degree in Biochemistry Specialization in Biochemistry, U Lisbon, Portugal AI/ML Published: (Jun/2022) Abstract: FT-ICR-MS instruments have an ultra-high resolution and extreme mass accuracy, which allows for the unambiguous attribution of chemical formulas to metabolites. This work aimed to develop a tool for classifying FT-ICR-MS-based […]
InChI Tag: Metabolomics
5 posts
Isotope Enumerator Web GUI isoenum-webgui provides Flask-based web user interface that uses isoenum package to generate accurate InChI (International Chemical Identifier) for NMR metabolite features based on standard NMR experimental descriptions (currently 1D-1H and 1D-CHSQC) in order to improve data reusability of metabolomics data Andrey Smelter, Hunter N.B. Moseley Revision isoenum […]
Comparative evaluation of open source software for mapping between metabolite identifiers in metabolic network reconstructions: application to Recon 2 Hulda S Haraldsdóttir, Ines Thiele & Ronan MT Fleming Journal of Cheminformatics volume 6, Article number: 2 (2014) Abstract Background: An important step in the reconstruction of a metabolic network is annotation of metabolites. Metabolites are generally annotated […]
Isotopic (iso) enumerator (enum) – enumerates isotopically resolved InChI (International Chemical Identifier) for metabolites. The isoenum Python package provides command-line interface that allows you to enumerate the possible isotopically-resolved InChI from one of the Chemical Table file (CTfile) formats (i.e. molfile, SDfile) used to describe chemical molecules and reactions as […]
The Chemical Translation Service—a web-based tool to improve standardization of metabolomic reports Gert Wohlgemuth, Pradeep Kumar Haldiya, Egon Willighagen, Tobias Kind, Oliver Fiehn Author Notes Bioinformatics, Volume 26, Issue 20, October 2010, Pages 2647–2648, https://doi.org/10.1093/bioinformatics/btq476 Summary: Metabolomic publications and databases use different database identifiers or even trivial names which disable queries […]