Work

Do experimental projection methods outcompete retention time prediction models in non-target screening? A case study on LC/HRMS interlaboratory comparison data

Year: 2025

Type: article

Abstract: are similar, prediction models often performed on par with the projection models. These findings highlight the need to account for the mobile phase and column chemistry in ML model training and select the prediction model for RT.

Source: The Analyst

DOI: 10.1039/d5an00323g

Authors: Louise Malm, Anneli Kruve

Institution: Stockholm University

Language: English

Topic: Spectroscopy and Chemometric Analyses

Subfield: Analytical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funders: European Commission, Vetenskapsrådet, Stockholms Universitet, H2020 European Research Council

Awards: Quantification of emerging contaminants with liquid chromatography high resolution mass spectrometry and graph-based machine learning, G434337789, G7985177702

OpenAlex ID: W4412489556

FWCI: 0.734

Cites: 39

Cited by: 2

Related to: 10