ATR-MIR spectroscopy as a process analytical technology in wine alcoholic fermentation – A tutorial
ATR-MIR spectroscopy as a process analytical technology in wine alcoholic fermentation – A tutorial
复制标题
ATR-MIR 光谱作为葡萄酒酒精发酵过程分析技术 – 教程
DOI：
10.1016/j.microc.2021.106215
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发表时间：
2021
影响因子：
4.8
通讯作者：
R. Boqué
中科院分区：
文献类型：
--
作者：
Daniel Schorn‐García;Julieta Cavaglia;B. Giussani;O. Busto;L. Aceña;M. Mestres;R. Boqué
本文的目标是引导读者通过过程分析技术(PAT)方法监控发酵时要面对的关键点。为了达到这一目的，提出了衰减全反射-中红外光谱(ATR-MIR)与化学计量学技术相结合的方法，深入研究了每个关键步骤(微细化的建立、采样、光谱分析和化学计量学数据处理)，揭示了采样对后续建模阶段的决定性作用，建议了如何设置参数以获得高质量的信号，并解释了如何为化学计量学建模和计算准备数据。主要基于主成分分析和偏最小二乘回归等基本化学计量学工具提出的建模策略，被证明是有效的，即使对于非化学计量学专家用户也是有效的。本文通过实例说明了如何从发酵数据集中获取或预测几个参数-发酵过程的控制，酒精发酵过程中酒类参数的预测和偏离正常操作条件的检测。
The goal of this article is to guide the reader through the critical points to be faced when monitoring a fermentation following a Process Analytical Technology (PAT) approach. To achieve this purpose Attenuated Total Reflectance – Mid-Infrared (ATR-MIR) spectroscopy coupled to chemometric techniques are proposed.Each of the crucial steps (set up of microvinifications, sampling, spectroscopic analysis and chemometric data treatment) is deeply investigated, revealing how the sampling is decisive for the subsequent modeling phase, suggesting how to set parameters to obtain good quality signals, and explaining how to prepare the data for the chemometric modeling and to perform the calculations. The modeling strategies here presented, based mainly on basic chemometric tools such as principal component analysis and partial least square regression, proved to be effective to the purposes and affordable even for non-expert chemometric users.The article shows, using real examples, how to obtain or predict several parameters from a fermentation data set – control of the fermentation evolution, prediction of oenological parameters during the alcoholic fermentation and detection of deviations from the normal operation condition.