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首页> 外文期刊>Metabolomics >Ambient mass spectrometry employing a DART ion source for metabolomic fingerprinting/profiling: a powerful tool for beer origin recognition
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Ambient mass spectrometry employing a DART ion source for metabolomic fingerprinting/profiling: a powerful tool for beer origin recognition

机译：使用DART离子源进行代谢组学指纹分析/分析的环境质谱：啤酒来源识别的强大工具

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A metabolomic fingerprinting/profiling generated by ambient mass spectrometry (MS) employing a direct analysis in real time (DART) ion source coupled to high-resolution time-of-flight mass spectrometry (TOFMS) was employed as a tool for beer origin recognition. In a first step, the DART–TOFMS instrumental conditions were optimized to obtain the broadest possible representation of ionizable compounds occurring in beer samples (direct measurement, no sample preparation). In the next step, metabolomic profiles (mass spectra) of a large set of different beer brands (Trappist and non-Trappist specialty beers) were acquired. In the final phase, the experimental data were analyzed using partial least squares discriminant analysis (PLS-DA), linear discriminant analysis (LDA), and artificial neural networks with multilayer perceptrons (ANN-MLP) with the aim of distinguishing (i) the beers labeled as Rochefort 8; (ii) a group consisting of Rochefort 6, 8, 10 beers; and (iii) Trappist beers. The best prediction ability was obtained for the model that distinguished the group of Rochefort 6, 8, 10 beers from the rest of beers. In this case, all chemometric tools employed provided ≥95% correct classification. The current study showed that DART–TOFMS metabolomic fingerprinting/profiling is a powerful analytical strategy enabling quality monitoring/authenticity assessment to be conducted in real time.
机译：使用实时实时直接分析（DART）离子源与高分辨率飞行时间质谱（TOFMS）耦合，通过环境质谱（MS）生成的代谢组学指纹/分析被用作啤酒来源识别的工具。第一步，优化DART-TOFMS仪器条件以获得啤酒样品中发生的可电离化合物的最广泛代表（直接测量，无需样品制备）。在下一步中，获取了一大批不同啤酒品牌（Trappist和非Trappist特色啤酒）的代谢组学谱（质谱）。在最后阶段，使用偏最小二乘判别分析（PLS-DA），线性判别分析（LDA）和带有多层感知器的人工神经网络（ANN-MLP）对实验数据进行了分析，目的是区分（i）标有Rochefort 8的啤酒； （ii）由Rochefort 6、8、10啤酒组成的组； （iii）特拉珀啤酒。对于将Rochefort 6、8、10啤酒与其余啤酒区分开的模型，获得了最佳预测能力。在这种情况下，所有使用的化学计量工具都提供了≥95％的正确分类。当前的研究表明，DART-TOFMS代谢组学指纹/特征分析是一种强大的分析策略，可以实时进行质量监控/真实性评估。

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