ArticleCommunications chemistry2024
Generic and accurate prediction of retention times in liquid chromatography by post-projection calibration.
Article in Communications chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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Who cites it
7 citing papers in PubMed.
- FastRet: Fast and Simple Retention Time Prediction in Liquid Chromatography.Journal of chemical information and modeling · 2026Article
- Predicting Chromatographic Retention Times from Quantum-Chemical Solvation Free Energies: A Pilot Study of Oxysterols.The journal of physical chemistry. A · 2026Article
- Do experimental projection methods outcompete retention time prediction models in non-target screening? A case study on LC/HRMS interlaboratory comparison data.The Analyst · 2025Article
- Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maize.Food chemistry: X · 2025Article
- Critical review on in silico methods for structural annotation of chemicals detected with LC/HRMS non-targeted screening.Analytical and bioanalytical chemistry · 2025Review
- AI redefines mass spectrometry chemicals identification: retention time prediction in metabolomics and for a Human Exposome Project.Frontiers in public health · 2025Review
- Retention time dataset for heterogeneous molecules in reversed-phase liquid chromatography.Scientific data · 2024Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
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., differences in gradient, column, and/or mobile phase) give rise to many prediction models that can only accurately predict retention times for a specific chromatographic method (CM). Here, a generic and accurate method is present to predict retention times across different CMs, by introducing the concept of post-projection calibration. This concept builds on the direct projections of retention times between different CMs and uses 35 external calibrants to eliminate the impact of LC setups on projection accuracy. Results showed that post-projection calibration consistently achieved a median projection error below 3.2% of the elution time. The ranking results of putative candidates reached similar levels among different CMs. This work opens up broad possibilities for coordinating retention times between different laboratories and developing extensive retention databases.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.