title: 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 of better than ± 10%. The capabilities of the extended algorithm are exemplified by (i) the quick and accurate quantification of hydroxylated metabolites resulting from a biodegradation test after silylation and prediction of their relative response factors, without having the reference substances available; and (ii) the rapid purity determinations of volatile compounds. This study confirms that Gas chromatography with a flame ionization detector and using predicted relative response factors is one of the few techniques that enables quantification of volatile compounds without calibrating the instrument with the pure reference substance.
authors.affiliation: Firmenich SA, Corporate R&D Division, PO Box 239, CH-1211, Geneva 8, Switzerland.
authors.forename: Jean-Yves
authors.initials: JY
authors.lastname: de Saint Laumer
authors.affiliation: Firmenich SA, Corporate R&D Division, PO Box 239, CH-1211, Geneva 8, Switzerland.
authors.forename: Sabine
authors.initials: S
authors.lastname: Leocata
authors.affiliation: Firmenich SA, Corporate R&D Division, PO Box 239, CH-1211, Geneva 8, Switzerland.
authors.forename: Emeline
authors.initials: E
authors.lastname: Tissot
authors.affiliation: Firmenich SA, Corporate R&D Division, PO Box 239, CH-1211, Geneva 8, Switzerland.
authors.forename: Lucie
authors.initials: L
authors.lastname: Baroux
authors.affiliation: Firmenich SA, Corporate R&D Division, PO Box 239, CH-1211, Geneva 8, Switzerland.
authors.forename: David M
authors.initials: DM
authors.lastname: Kampf
authors.affiliation: Firmenich SA, Corporate R&D Division, PO Box 239, CH-1211, Geneva 8, Switzerland.
authors.forename: Philippe
authors.initials: P
authors.lastname: Merle
authors.affiliation: Firmenich SA, Corporate R&D Division, PO Box 239, CH-1211, Geneva 8, Switzerland.
authors.forename: Alain
authors.initials: A
authors.lastname: Boschung
authors.affiliation: Firmenich SA, Corporate R&D Division, PO Box 239, CH-1211, Geneva 8, Switzerland.
authors.forename: Markus
authors.initials: M
authors.lastname: Seyfried
authors.affiliation: Firmenich SA, Corporate R&D Division, PO Box 239, CH-1211, Geneva 8, Switzerland.
authors.forename: Alain
authors.initials: A
authors.lastname: Chaintreau
keywords: Flame ionization detection; Gas chromatography; Internal standardization; Quantification; Response factors