Zhang Yan, Liu Fei, Li Xiu Qin, Gao Yan, Li Kang Cong, Zhang Qing He
Key Laboratory of Groundwater Conservation of MWR, China University of Geosciences, Beijing, 100083, People's Republic of China.
Division of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing, 100029, People's Republic of China.
Commun Chem. 2024 Mar 8;7(1):54. doi: 10.1038/s42004-024-01135-0.
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.
液相色谱（LC）中基于分子结构的保留时间预测在基于质谱的靶向和非靶向分析中越来越多地被使用，为分子注释提供补充证据并减少实验测量。然而，不同的LC设置（例如，梯度、色谱柱和/或流动相的差异）产生了许多预测模型，这些模型只能准确预测特定色谱方法（CM）的保留时间。在此，通过引入投影后校准的概念，提出了一种通用且准确的方法来预测不同CM之间的保留时间。这一概念基于不同CM之间保留时间的直接投影，并使用35种外部校准物来消除LC设置对投影准确性的影响。结果表明，投影后校准始终实现洗脱时间的中值投影误差低于3.2%。在不同的CM之间，推定候选物的排名结果达到了相似的水平。这项工作为协调不同实验室之间的保留时间以及开发广泛的保留数据库开辟了广阔的可能性。
