Rapid GC‐FID quantification technique without authentic samples using predicted response factors

Abstract

ABSTRACT Because a flame ionization detector (FID) is based on the combustion of analytes, we have previously shown that a good correlation exists between the relative response factors (RRFs) and the combustion enthalpies. The latter can themselves be predicted by ab initio calculation, or directly from the molecular formula. As a consequence, the RRFs can be simulated with good accuracy for all volatile constituents of flavours and fragrances. The technique is exemplified here with several applications in the field of flavours and fragrances. The composition of complex mixtures by full internal standardization is very time consuming. This task can be greatly shortened with satisfactory accuracy if predicted RRFs are used instead of the inaccurate semi‐quantification (all RRFs = 1). Non‐commercially available compounds normally require re‐synthesis to determine their RRFs. This time‐consuming step can be avoided and the compounds well quantified by using predicted RRFs. In addition, with unstable standards, measuring their RRFs or purities is impossible, whereas this issue is overcome with the present technique. We herein report the successful testing of the predicted RRFs in comprehensive GC×GC‐FID. Copyright © 2012 John Wiley & Sons, Ltd.