Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography.

ABSTRACT: The majority of liquid chromatography (LC) methods are still developed in a conventional manner, that is, by analysts who rely on their knowledge and experience to make method development decisions. In this work, a novel, open-source algorithm was developed for automated and interpretive method development of LC(-mass spectrometry) separations ("AutoLC"). A closed-loop workflow was constructed that interacted directly with the LC system and ran unsupervised in an automated fashion. To achieve this, several challenges related to peak tracking, retention modeling, the automated design of candidate gradient profiles, and the simulation of chromatograms were investigated. The algorithm was tested using two newly designed method development strategies. The first utilized retention modeling, whe

SUBMITTER: Bos TS 

PROVIDER: S-EPMC9685588 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature