QSRR application to two-dimensional gas chromatography

Gas chromatography (GC) and two-dimensional GC (GC-GC) are widely used for separation, structure elucidation and quantitative analysis. In GC and GC-GC, the chemical structure is elucidated by comparing the measured retention time of each compound with the database. But, structure elucidation is infeasible when the retention time is not available from the database. Thus, quantitative structure retention relationship (QSRR) is proposed to predict the retention time from the structure. Some researchers constructed the QSRR models specialized for the limited types of compounds. In this study, we aim to construct the QSRR models that can predict the retention time of various compounds in GC-GC with high accuracy. In addition, we propose a structure elucidation method based on the inverse analysis with the models. First, the objective value of the retention time is set. Then, structure elucidation is accomplished by comparing the objective value with the predicted retention time of new structures. The prediction errors can be a problem in comparison between the predicted and objective values. We deal with this problem by setting an acceptable error for each compound based on the reliability of the predicted value. The analysis with the measurement data proved the effectiveness of the proposed method.