Automatic Chemical Profiling of Wine by Proton Nuclear Magnetic Resonance Spectroscopy

被引：3

作者：

Lee, Brian L. ^{[1
]}

Rout, Manoj ^{[1
]}

Dong, Ying ^{[1
]}

Lipfert, Matthias ^{[1
]}

Berjanskii, Mark ^{[1
]}

Shahin, Fatemeh ^{[1
]}

Bhattacharyya, Dipanjan ^{[1
]}

Selim, Alyaa ^{[1
,2
]}

Mandal, Rupasri ^{[1
,3
]}

Wishart, David S. ^{[1
,3
,4
,5
,6
]}

机构：

[1] Univ Alberta, Dept Biol Sci, Edmonton, AB T6G 2E9, Canada

[2] Sohag Univ, Fac Pharm, Dept Pharmacognosy, Sohag 82524, Egypt

[3] Metabol Innovat Ctr TMIC, Edmonton, AB T6G 2E9, Canada

[4] Univ Alberta, Dept Comp Sci, Edmonton, AB T6G 2E8, Canada

[5] Univ Alberta, Dept Lab Med & Pathol, Edmonton, AB T6G 2B7, Canada

[6] Univ Alberta, Fac Pharm & Pharmaceut Sci, Edmonton, AB T6G 2H7, Canada

来源：

ACS FOOD SCIENCE & TECHNOLOGY | 2024年 / 4卷 / 08期

基金：

加拿大创新基金会;

关键词：

NMR; metabolomics; wine; mixture quantification; automation; H-1-NMR METABOLOMICS; MASS-SPECTROMETRY; NMR-SPECTROSCOPY; QUANTITATIVE-ANALYSIS; CABERNET-SAUVIGNON; GRAPE VARIETIES; BIOGENIC-AMINES; RED; AUTHENTICITY; IMPACT;

D O I：

10.1021/acsfoodscitech.4c00298

中图分类号：

TS2 [食品工业];

学科分类号：

0832 ;

摘要：

We report the development of MagMet-W (magnetic resonance for metabolomics of wine), a software program that can automatically determine the chemical composition of wine via 1H nuclear magnetic resonance (NMR) spectroscopy. MagMet-W is an extension of MagMet developed for the automated metabolomic analysis of human serum by 1H NMR. We identified 70 compounds suitable for inclusion into MagMet-W. We then obtained 1D 1H NMR reference spectra of the pure compounds at 700 MHz and incorporated these spectra into the MagMet-W compound library. The processing of the wine NMR spectra and profiling of the 70 wine compounds were then optimized based on manual 1H NMR analysis. MagMet-W can automatically identify 70 wine compounds in most wine samples and can quantify them to 10-15% of the manually determined concentrations, and it can analyze multiple spectra simultaneously, at 10 min per spectrum. The MagMet-W Web server is available at https://www.magmet.ca.

引用

页码：1937 / 1949

页数：13

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