2P-33 PDF
Development of structure prediction method for unknown compounds using GC×GC/MS and QSRR inverse analysis model
We have studied a method of identifying compounds that are difficult to structure identified in the library search of GC / MS. In this study, we examined the following. Initially, we made a QSRR correlation model from two retention times and mass spectra obtained from GC × GC / MS measurements. Next, we performed a inverse analysis using the correlation model. As a result, the correct structure is included, this method was considered to be useful for predicting structure of unknown compounds.