Good quantification practices of flavours and fragrances by mass spectrometry

Abstract

Over the past 15 years, chromatographic techniques with mass spectrometric detection have been increasingly used to monitor the rapidly expanded list of regulated flavour and fragrance ingredients. This trend entails a need for good quantification practices suitable for complex media, especially for multi-analytes. In this article, we present experimental precautions needed to perform the analyses and ways to process the data according to the most recent approaches. This notably includes the identification of analytes during their quantification and method validation, when applied to real matrices, based on accuracy profiles. A brief survey of application studies based on such practices is given.This article is part of the themed issue ‘Quantitative mass spectrometry’.

Quantifying the constituents of flavours, fragrances and essential oils

“… Experimental calibration using authentic substances (purity to be checked) Checking the identity of each analyte of the quantification run, using the identification points (IPs) or a similar technique .…”

“… Experimental calibration using authentic substances (purity to be checked) Checking the identity of each analyte of the quantification run, using the identification points (IPs) or a similar technique . The identity confirmation must be performed using the data of the quantification run. The reliability of the method should be evaluated using a validation procedure .…”

“…• The reliability of the method should be evaluated using a validation procedure. 10 Validation may also be published in a separate article.…”

Unraveling ingredients in complex mixtures by chromatographic spectrum recognition: Application to perfume deformulation

“…This is the case, for example, of natural essential oils, which are plant extracts obtained by distillation or mechanical processing . Whether coupled to a mass spectrometer (MS) to identify molecular entities or to a flame ionization detector (FID) to estimate their proportions, gas chromatography (GC) is the separation method of choice for analyzing perfumes and essential oils because of the small molecular weights of their constituents . The estimation of FID percentages can be improved by calculating relative response factors (RRFs) which take into account the influence of heteroatoms on detector response.…”

“…3 Whether coupled to a mass spectrometer (MS) to identify molecular entities or to a flame ionization detector (FID) to estimate their proportions, gas chromatography (GC) is the separation method of choice for analyzing perfumes and essential oils because of the small molecular weights of their constituents. 2,[4][5][6] The estimation of FID percentages can be improved by calculating relative response factors (RRFs) [7][8][9][10][11] which take into account the influence of heteroatoms on detector response. GC-MS-FID analysis of a perfume allows the precise determination of its molecular composition, but not the direct identification of its ingredients.…”