Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics.

ABSTRACT: Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) is a major analytical technique used for nontargeted identification of metabolites in biological fluids. Typically, in LC-ESI-MS/MS based database assisted structure elucidation pipelines, the exact mass of an unknown compound is used to mine a chemical structure database to acquire an initial set of possible candidates. Subsequent matching of the collision induced dissociation (CID) spectrum of the unknown to the CID spectra of candidate structures facilitates identification. However, this approach often fails because of the large numbers of potential candidates (i.e., false positives) for which CID spectra are not available. To overcome this problem, CID fragmentation predication programs h

SUBMITTER: Samaraweera MA 

PROVIDER: S-EPMC8378237 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature