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) 中分子结构的保留时间预测越来越多地用于基于 MS 的靶向和非靶向分析，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）产生了许多只能准确预测特定色谱方法（CM）的保留时间的预测模型。这里，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 的保留时间。这一概念建立在不同 CM 之间保留时间的直接预测基础上，并使用 35 种外部校准物来消除 LC 设置对预测精度的影响。结果表明，投影后校准始终使中位投影误差低于洗脱时间的 3.2%。不同 CM 中假定候选人的排名结果达到相似水平。这项工作为协调不同实验室之间的保留时间和开发广泛的保留数据库开辟了广泛的可能性。