Online and Offline Prioritization of Chemicals of Interest in Suspect Screening and Non-targeted Screening with High-Resolution Mass Spectrometry

D Szabo, TM Falconer, CM Fisher, T Heise… - Analytical …, 2024 - ACS Publications
Recent advances in high-resolution mass spectrometry (HRMS) have enabled the detection
of thousands of chemicals from a single sample, while computational methods have …

Machine learning-assisted identification of environmental pollutants by liquid chromatography coupled with high-resolution mass spectrometry

H Wang, L Zhong, W Su, T Ruan, G Jiang - TrAC Trends in Analytical …, 2024 - Elsevier
Chemical exposure can be linked with various adverse effects, but the causal association is
still poorly understood. To meet the challenge, non-target screening (NTS) based on liquid …

RepoRT: a comprehensive repository for small molecule retention times

F Kretschmer, EM Harrieder, MA Hoffmann, S Böcker… - Nature …, 2024 - nature.com
Liquid chromatography (LC) is fre-quently used to separate metabolites and other small
molecules. Retention time is the time required for a particular molecule to pass through the …

How wastewater reflects human metabolism─ suspect screening of pharmaceutical metabolites in wastewater influent

C Meyer, MA Stravs, J Hollender - Environmental Science & …, 2024 - ACS Publications
Pharmaceuticals and their human metabolites are contaminants of emerging concern in the
aquatic environment. Most monitoring studies focus on a limited set of parent compounds …

Generic and accurate prediction of retention times in liquid chromatography by post–projection calibration

Y Zhang, F Liu, XQ Li, Y Gao, KC Li… - Communications …, 2024 - nature.com
Retention time predictions from molecule structures in liquid chromatography (LC) are
increasingly used in MS–based targeted and untargeted analyses, providing supplementary …

Prediction of Retention Time and Collision Cross Section (CCSH+, CCSH–, and CCSNa+) of Emerging Contaminants Using Multiple Adaptive Regression Splines

A Celma, R Bade, JV Sancho… - Journal of chemical …, 2022 - ACS Publications
Ultra-high performance liquid chromatography coupled to ion mobility separation and high-
resolution mass spectrometry instruments have proven very valuable for screening of …

Retention time dataset for heterogeneous molecules in reversed–phase liquid chromatography

Y Zhang, F Liu, XQ Li, Y Gao, KC Li, QH Zhang - Scientific Data, 2024 - nature.com
Quantitative structure–property relationships have been extensively studied in the field of
predicting retention times in liquid chromatography (LC). However, making transferable …

From Reverse Phase Chromatography to HILIC: Graph Transformers Power Method-Independent Machine Learning of Retention Times

CMK Stienstra, E Nazdrajić, WS Hopkins - Analytical Chemistry, 2024 - ACS Publications
Liquid chromatography (LC) is a cornerstone of analytical separations, but comparing the
retention times (RTs) across different LC methods is challenging because of variations in …

Physicochemical modelling of the retention mechanism of temperature-responsive polymeric columns for HPLC through machine learning algorithms

E Bandini, R Castellano Ontiveros, A Kajtazi… - Journal of …, 2024 - Springer
Temperature-responsive liquid chromatography (TRLC) offers a promising alternative to
reversed-phase liquid chromatography (RPLC) for environmentally friendly analytical …

[HTML][HTML] Mobile phase and column chemistry selection for high sensitivity non-targeted LC/ESI/HRMS screening of water

A Souihi, MP Mohai, JW Martin, A Kruve - Analytica Chimica Acta, 2023 - Elsevier
Systematic selection of mobile phase and column chemistry type can be critical for achieving
optimal chromatographic separation, high sensitivity, and low detection limits in liquid …