Automatic Chemical Profiling of Wine by Proton Nuclear Magnetic Resonance Spectroscopy

IF 2.6 Q2 FOOD SCIENCE & TECHNOLOGY ACS food science & technology Pub Date : 2024-07-22 DOI:10.1021/acsfoodscitech.4c00298

Brian L. Lee, Manoj Rout, Ying Dong, Matthias Lipfert, Mark Berjanskii, Fatemeh Shahin, Dipanjan Bhattacharyya, Alyaa Selim, Rupasri Mandal, David S. Wishart

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Abstract

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.

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利用质子核磁共振波谱自动分析葡萄酒化学成分

我们报告了 MagMet-W（用于葡萄酒代谢组学的磁共振）的开发情况，该软件程序可通过 1H 核磁共振 (NMR) 光谱自动确定葡萄酒的化学成分。MagMet-W 是 MagMet 的扩展，MagMet 是为通过 1H NMR 对人体血清进行自动代谢组学分析而开发的。我们确定了 70 种适合纳入 MagMet-W 的化合物。然后，我们在 700 MHz 频率下获得了纯化合物的一维 1H NMR 参考光谱，并将这些光谱纳入 MagMet-W 化合物库。然后，根据手动 1H NMR 分析，对葡萄酒 NMR 图谱的处理和 70 种葡萄酒化合物的分析进行了优化。MagMet-W 能自动识别大多数葡萄酒样品中的 70 种葡萄酒化合物，并能将其定量到人工测定浓度的 10-15%，还能同时分析多个光谱，每个光谱的分析时间为 10 分钟。MagMet-W 网络服务器的网址为 https://www.magmet.ca。

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