Ionization efficiency prediction of electrospray ionization mass spectrometry analytes based on molecular fingerprints and cumulative neutral losses.

ABSTRACT: Quantification is a challenge for non-targeted analysis (NTA) with liquid chromatography-high resolution mass spectrometry (LC-HRMS), due to the lack of analytical standards. Quantification via structure-based predicted ionization efficiency (IE) has been shown to provide the highest accuracy in estimating concentration. However, achieving confident analyte identification is a challenging task, as multiple candidate structures may be likely. This uncertainty in identification limits the reliability of structure-based IE prediction models, since quantification can be severely compromised in cases of wrongly (tentatively) identified chemicals or lack of candidate structures. Here we investigate the possibility of using cumulative neutral losses from fragmentation spectra (i.e. MS2) to predic

SUBMITTER: Nikolopoulos A 

PROVIDER: S-EPMC12750826 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature