Liquid chromatographic retention time prediction models to secure and improve the feature annotation process in high-resolution mass spectrometry

Abstract

The development of quantitative structure-retention relationship (QSRR) models has, until recently, required an adequate selection of molecular descriptors necessarily obtained based on a known chemical structure. However, these complex descriptors are not always available nor calculable when the high-resolution mass spectrometry (HRMS) annotation process is underway. Depending on the level of annotation, many structures or even various molecular formulas could be candidates. To secure and improve the annotation process and to save time, a QSRR model (using only 0D molecular descriptors) to predict retention times in reverse-phase liquid chromatography (RPLC) based on the molecular formula was developed, and a general QSRR annotation-based methodology was also proposed.