Untargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu)

This paper proposes the combination of headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) and chemometrics as a method to detect the age of Chinese liquor (Baijiu). Headspace conditions were optimized through single-factor optimization experiments. The optimal sample preparation invo...

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Autores principales:	Shuang Chen, Jialing Lu, Michael Qian, Hongkui He, Anjun Li, Jun Zhang, Xiaomei Shen, Jiangjing Gao, Yan Xu
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	Chinese liquor (Baijiu) ageing discrimination HS-GC-IMS extraction condition optimization Chemical technology TP1-1185
Acceso en línea:	https://doaj.org/article/bc384b36a2a345fe9afa161d351d46e1
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spelling	oai:doaj.org-article:bc384b36a2a345fe9afa161d351d46e12021-11-25T17:36:58ZUntargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu)10.3390/foods101128882304-8158https://doaj.org/article/bc384b36a2a345fe9afa161d351d46e12021-11-01T00:00:00Zhttps://www.mdpi.com/2304-8158/10/11/2888https://doaj.org/toc/2304-8158This paper proposes the combination of headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) and chemometrics as a method to detect the age of Chinese liquor (Baijiu). Headspace conditions were optimized through single-factor optimization experiments. The optimal sample preparation involved diluting Baijiu with saturated brine to 15% alcohol by volume. The sample was equilibrated at 70 °C for 30 min, and then analyzed with 200 μL of headspace gas. A total of 39 Baijiu samples from different vintages (1998–2019) were collected directly from pottery jars and analyzed using HS-GC-IMS. Partial least squares regression (PLSR) analysis was used to establish two discriminant models based on the 212 signal peaks and the 93 identified compounds. Although both models were valid, the model based on the 93 identified compounds discriminated the ages of the samples more accurately according to the goodness of fit value (R<sup>2</sup>) and the root mean square error of prediction (RMSEP), which were 0.9986 and 0.244, respectively. Nineteen compounds with variable importance for prediction (VIP) scores > 1, including 11 esters, 4 alcohols, and 4 aldehydes, played vital roles in the model established by the 93 identified compounds. Overall, we determined that HS-GC-IMS combined with PLSR could serve as a rapid and accurate method for detecting the age of Baijiu.Shuang ChenJialing LuMichael QianHongkui HeAnjun LiJun ZhangXiaomei ShenJiangjing GaoYan XuMDPI AGarticleChinese liquor (Baijiu)ageing discriminationHS-GC-IMSextraction condition optimizationChemical technologyTP1-1185ENFoods, Vol 10, Iss 2888, p 2888 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Chinese liquor (Baijiu) ageing discrimination HS-GC-IMS extraction condition optimization Chemical technology TP1-1185
spellingShingle	Chinese liquor (Baijiu) ageing discrimination HS-GC-IMS extraction condition optimization Chemical technology TP1-1185 Shuang Chen Jialing Lu Michael Qian Hongkui He Anjun Li Jun Zhang Xiaomei Shen Jiangjing Gao Yan Xu Untargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu)
description	This paper proposes the combination of headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) and chemometrics as a method to detect the age of Chinese liquor (Baijiu). Headspace conditions were optimized through single-factor optimization experiments. The optimal sample preparation involved diluting Baijiu with saturated brine to 15% alcohol by volume. The sample was equilibrated at 70 °C for 30 min, and then analyzed with 200 μL of headspace gas. A total of 39 Baijiu samples from different vintages (1998–2019) were collected directly from pottery jars and analyzed using HS-GC-IMS. Partial least squares regression (PLSR) analysis was used to establish two discriminant models based on the 212 signal peaks and the 93 identified compounds. Although both models were valid, the model based on the 93 identified compounds discriminated the ages of the samples more accurately according to the goodness of fit value (R<sup>2</sup>) and the root mean square error of prediction (RMSEP), which were 0.9986 and 0.244, respectively. Nineteen compounds with variable importance for prediction (VIP) scores > 1, including 11 esters, 4 alcohols, and 4 aldehydes, played vital roles in the model established by the 93 identified compounds. Overall, we determined that HS-GC-IMS combined with PLSR could serve as a rapid and accurate method for detecting the age of Baijiu.
format	article
author	Shuang Chen Jialing Lu Michael Qian Hongkui He Anjun Li Jun Zhang Xiaomei Shen Jiangjing Gao Yan Xu
author_facet	Shuang Chen Jialing Lu Michael Qian Hongkui He Anjun Li Jun Zhang Xiaomei Shen Jiangjing Gao Yan Xu
author_sort	Shuang Chen
title	Untargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu)
title_short	Untargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu)
title_full	Untargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu)
title_fullStr	Untargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu)
title_full_unstemmed	Untargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu)
title_sort	untargeted headspace-gas chromatography-ion mobility spectrometry in combination with chemometrics for detecting the age of chinese liquor (baijiu)
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/bc384b36a2a345fe9afa161d351d46e1
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Untargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu)

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