Retention time dataset for heterogeneous molecules in reversed-phase liquid chromatography.

Quantitative structure-property relationships have been extensively studied in the field of predicting retention times in liquid chromatography (LC). However, making transferable predictions is inherently complex because retention times are influenced by both the structure of the molecule and the chromatographic method used. Despite decades of development and numerous published machine learning models, the practical application of predicting small molecule retention time remains limited.

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

Retention time predictions from molecule structures in liquid chromatography (LC) are increasingly used in MS-based targeted and untargeted analyses, providing supplementary evidence for molecule annotation and reducing experimental measurements. Nevertheless, different LC setups (e.g.

[Screening of organophosphorus flame retardant residues in rice by QuEChERS-gas chromatography-quadrupole time-of-flight mass spectrometry].

Organophosphorus flame retardants (OPFRs) have emerged as good alternatives to brominated flame retardants, the use of which is globally restricted. In this study, a screening method based on QuEChERS-gas chromatography-quadrupole time-of-flight mass spectrometry (GC-Q-TOF/MS) was established for the determination of 21 OPFRs in rice. First, full scan (scanning range, 50-450) was performed with a mixed standard solution of the 21 OPFRs (0.