Shifted peak positions in ¹H-nuclear magnetic resonance (¹H-NMR) spectroscopy of wine samples are inevitably occurring mainly due to variations in the sample matrix, which consists of ethanol, glycerol, carbohydrates, acids, phenolic compounds, minerals, and aroma compounds. Slight variations in pH during sample preparation or fluctuations in instrumental factors may contribute to shifted peak positions that need to be corrected before subjecting the NMR data to chemometric techniques to ensure samples are compared on the correct chemical shift scale. In the current work, a novel procedure for correcting ¹H-NMR spectroscopy peak positions was developed by mapping of the raw NMR spectra on a common chemical shift axis using a simple interpolation approach. The mapping allowed a substantial correction of peak positions and subsequently reduced the computational burden in further spectral processing. Fine-tuning of the peak alignments was carried out efficiently by interval-wisely applying the correlation optimized warping (COW) algorithm. Our preceding mapping approach enabled the use of substantially simpler alignment parameters of the COW algorithm, thereby accelerating the whole peak alignment process. The developed procedure may also be suitable for facilitating NMR analyses of other sample types, such as agricultural, clinical or pharmaceutical samples in targeted or untargeted analytical approaches.

中文翻译：

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引入一维1H-NMR光谱中峰对准的新方法：葡萄酒样品化学计量分析的先决条件。

在偏移的峰值位置^1个H-核磁共振（¹酒样的H-NMR）光谱中不可避免地存在的主要是由于在样品基质，它由乙醇，甘油，碳水化合物，酸，酚类化合物，矿物质，和香气的变化化合物。在样品制备过程中pH的轻微变化或仪器因素的波动可能会导致移动峰位置的变化，在对NMR数据进行化学计量技术以确保样品以正确的化学位移量度进行比较之前，需要对其进行校正。在当前工作中，一种新颖的程序可以纠正¹通过使用简单的插值方法将原始NMR谱图映射到常见的化学位移轴上来开发H-NMR谱图的峰位置。该映射允许对峰位置进行实质性校正，并随后减少了进一步光谱处理中的计算负担。通过间隔地应用相关优化翘曲（COW）算法，可以有效地对峰对齐进行微调。我们之前的映射方法使能够使用COW算法中简单得多的对齐参数，从而加快了整个峰对齐过程。开发的程序也可能适用于以目标分析或非目标分析方法促进其他样品类型的NMR分析，例如农业，临床或制药样品。