Application of a molecular networking approach using LC-HRMS combined with the MetWork webserver for clinical and forensic toxicology.

ABSTRACT:

Backgrounds and aims

In toxicology, LC-HRMS for untargeted screening yields a great deal of high quality spectral data. However, there we lack tools to visualize/organize the MS data. We applied molecular networking (MN) to untargeted screening interpretation. Our aims were to compare theoretical MS libraries obtained in silico with our experimental dataset in patients to broaden its application, and to use the MetWork web application for metabolite identification.

Methods

Samples were analyzed using an LC-HRMS system. For MN, data was generated using MZmine, and analyzed and visualized using MetGem. MetWork annotations were filtered and this file was used for annotation of the previously obtained MN.

Results

155 compounds including drugs found in patients were r

SUBMITTER: Magny R 

PROVIDER: S-EPMC11402778 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature