Complementary methods for structural assignment of isomeric candidate structures in non-target liquid chromatography ion mobility high-resolution mass spectrometric analysis.

ABSTRACT: Non-target screening with LC/IMS/HRMS is increasingly employed for detecting and identifying the structure of potentially hazardous chemicals in the environment and food. Structural assignment relies on a combination of multidimensional instrumental methods and computational methods. The candidate structures are often isomeric, and unfortunately, assigning the correct structure among a number of isomeric candidate structures still is a key challenge both instrumentally and computationally. While practicing non-target screening, it is usually impossible to evaluate separately the limitations arising from (1) the inability of LC/IMS/HRMS to resolve the isomeric candidate structures and (2) the uncertainty of in silico methods in predicting the analytical information of isomeric candidate str

SUBMITTER: Akhlaqi M 

PROVIDER: S-EPMC10404200 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature