Improving computational modeling coupled with ion mobility-mass spectrometry data for efficient drug metabolite structural determination

• Type: Article in International Scientific Journal
• Date: 2021

Authors

Ivashchenko, DA (Author) Other; Cerqueira, NMFSA (Author) Other; Magalhaes, AL (Author) FCUP

Journal

Title: Structural Chemistry

Vol. 32

Pages: 1993-2005

ISSN: 1040-0400

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 1 Citation

Scopus - 1 Citation

Other information

Authenticus ID: P-00T-S14

DOI: 10.1007/s11224-021-01726-w

Abstract (EN): Ion mobility-mass spectrometry has lately become a widely popular tool for the structural identification of small molecules due to its high efficiency and a low amount requirement for samples. A combination of this technique along with a computational approach has proven to deliver a reliable identification of several compounds that were investigated by comparing experimental and calculated collisional cross sections of structures. Even though a corresponding experimental field has made some valuable developments over the last couple of years, its theoretical counterpart has seen a rather slow improvement. A recent work has introduced a computational protocol for collisional cross-section calculations, but thorough tests have shown that some effort has still to be done to improve its predictive power. The work developed here makes a contribution in that direction by considering possible ways of improving the agreement within different sets of theoretical results as well as between theoretical and experimental values. Special attention has been given to the efficiency of the algorithm along with its large-scale applicability. The importance of internal parameters of the conformational search in the protocol is carefully assessed and new reliable values are suggested.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 13