Samsung Advanced Institute of Technology

Liquid chromatography is the most widely used separation techniques in wet chemistry because a crude compound can be separated into individual components in a short time, within minutes, and various information about each separated component is provided. Depending on the purpose of the analysis, various detectors can be coupled to LC, and especially when combined with MS, structural information of the individual components can be obtained. Mass spectrum shows m/z ratio and its isotope pattern, and tandem MS fragment spectrum provides additional information for molecular structure identification. Due to the direct information of MS for the identification of unknown substances, relatively a little attention has been paid to the studies on retention time of LC. Unlike MS spectrum, RT is a relative indicator of a compound, and even the same molecule has different RT under different chromatographic conditions. Recently, many studies have been attempted to predict RT using numerous data accumulated in different chromatographic condition. RT prediction models can facilitate the structural analysis of unknown substances that previously relied on MS spectra. Molecules with similar RT under certain chromatographic conditions can be categorized, and LC library can be very informative for structural analysis. In addition, for the known mixture, separation condition can be optimized without a labor-intensive and preliminary repeated experiments through trial and error method.