A Validation Study on the Simultaneous Quantification of Multiple Wine Aroma Compounds with Static Headspace-Gas Chromatography-Ion Mobility Spectrometry (SHS-GC-IMS)

11 October 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

A new quantitative method based on static headspace−gas chromatography−ion mobility spectrometry (SHS−GC−IMS) is proposed, which enables the simultaneous quantification of multiple aroma compounds in wine. The method was first evaluated for its stability and the necessity of using internal standards as a quality control measure. The two major hurdles in applying GC-IMS in quantification studies, namely, non-linearity and multiple ion species, were also investigated using the Boltzmann function and generalized additive model (GAM) as potential solutions. Metrics characterizing the model performance, including root mean squared error, bias, limit of detection, limit of quantification, repeatability, reproducibility, and recovery were investigated. Both non-linear fitting methods, Boltzmann function and GAM, were able to return desirable analytical outcomes with an acceptable range of error. Potential pitfalls that would cause inaccurate quantification i.e., effects of ethanol content and competitive ionization, were also discussed. The performance of the SHS-GC-IMS method was subsequently compared against a currently established method, namely, GC-MS, using actual wine samples. These findings provide an initial validation of a GC-IMS-based quantification method, as well as a starting point for further enhancing the analytical scope of GC-IMS.

Keywords

SHS-GC-IMS
Method Development
Method Validation
Quantitative Analysis
Boltzmann function
Generalized Additive Model (GAM)
competitive ionization
Wine
Method comparison

Supplementary materials

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supporting materials quantification JAFC FINAL
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supporting materials for the study titled: "A Validation Study on the Simultaneous Quantification of Multiple Wine Aroma Compounds with Static Headspace-Gas Chromatography-Ion Mobility Spectrometry (SHS-GC-IMS)"
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