Prediction of response factors for gas chromatography with flame ionization detection: Algorithm improvement, extension to silylated compounds, and application to the quantification of metabolites.

ABSTRACT: We previously showed that the relative response factors of volatile compounds were predictable from either combustion enthalpies or their molecular formulae only . We now extend this prediction to silylated derivatives by adding an increment in the ab initio calculation of combustion enthalpies. The accuracy of the experimental relative response factors database was also improved and its population increased to 490 values. In particular, more brominated compounds were measured, and their prediction accuracy was improved by adding a correction factor in the algorithm. The correlation coefficient between predicted and measured values increased from 0.936 to 0.972, leading to a mean prediction accuracy of ± 6%. Thus, 93% of the relative response factors values were predicted with an accuracy

SUBMITTER: de Saint Laumer JY 

PROVIDER: S-EPMC5049641 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature