Collision Cross Section Prediction with Molecular Fingerprint Using Machine Learning.

ABSTRACT: High-resolution mass spectrometry is a promising technique in non-target screening (NTS) to monitor contaminants of emerging concern in complex samples. Current chemical identification strategies in NTS experiments typically depend on spectral libraries, chemical databases, and in silico fragmentation tools. However, small molecule identification remains challenging due to the lack of orthogonal sources of information (e.g., unique fragments). Collision cross section (CCS) values measured by ion mobility spectrometry (IMS) offer an additional identification dimension to increase the confidence level. Thanks to the advances in analytical instrumentation, an increasing application of IMS hybrid with high-resolution mass spectrometry (HRMS) in NTS has been reported in the recent decades. Seve

SUBMITTER: Yang F 

PROVIDER: S-EPMC9572128 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature