Improving predictions of compound amenability for liquid chromatography-mass spectrometry to enhance non-targeted analysis.

ABSTRACT: Mass-spectrometry-based non-targeted analysis (NTA), in which mass spectrometric signals are assigned chemical identities based on a systematic collation of evidence, is a growing area of interest for toxicological risk assessment. Successful NTA results in better identification of potentially hazardous pollutants within the environment, facilitating the development of targeted analytical strategies to best characterize risks to human and ecological health. A supporting component of the NTA process involves assessing whether suspected chemicals are amenable to the mass spectrometric method, which is necessary in order to assign an observed signal to the chemical structure. Prior work from this group involved the development of a random forest model for predicting the amenability of 5517 un

SUBMITTER: Charest N 

PROVIDER: S-EPMC11228616 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature