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同步荧光光谱法和多元分类用于区分甘蔗酒和朗姆酒。

Synchronous fluorescence spectroscopy and multivariate classification for the discrimination of cachaças and rums.

机构信息

ICEx, Departamento de Química - Universidade Federal de Minas Gerais (UFMG), Av. Antônio Carlos, 6627, Pampulha, Belo Horizonte - MG CEP 31270-901, Brazil.

ICEx, Departamento de Química - Universidade Federal de Minas Gerais (UFMG), Av. Antônio Carlos, 6627, Pampulha, Belo Horizonte - MG CEP 31270-901, Brazil.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2022 Apr 5;270:120821. doi: 10.1016/j.saa.2021.120821. Epub 2021 Dec 30.

DOI:10.1016/j.saa.2021.120821
PMID:35007903
Abstract

Although cachaça and rum are distilled beverages obtained from the same raw material, they present differences in their chemical compositions. In this study, synchronous fluorescence spectroscopy was used combined with supervised classification models based on the partial least squares discriminant analysis to develop a rapid and low-cost model for discriminating between 50 cachaça and 40 rum samples. Partial least squares discriminant analysis models were constructed using synchronous fluorescence spectra recorded at wavelength differences of 10-100 nm. Initially, spectra were preprocessed by the first derivative with the Savitzky-Golay smoothing, and filter width and polynomial order were selected through face-centered central composite designs. For the construction and validation models, the spectra data were split into two datasets: the training and the test sets containing 60 (C, n = 33; R, n = 27) and 30 (C, n = 17; R, n = 13) samples, respectively. The best discrimination was achieved using fluorescence spectra recorded at wavelength difference 10 nm, allowing the discrimination of cachaça and rum with a classification efficiency of 98%. These results indicate that synchronous fluorescence spectroscopy offers a promising approach for the authentication of cachaças and rums.

摘要

尽管甘蔗酒和朗姆酒是从同一种原料中蒸馏出来的饮料,但它们在化学成分上存在差异。在这项研究中,我们使用同步荧光光谱结合基于偏最小二乘判别分析的有监督分类模型,开发了一种快速、低成本的方法,用于区分 50 种甘蔗酒和 40 种朗姆酒样品。偏最小二乘判别分析模型是使用在波长差为 10-100nm 处记录的同步荧光光谱构建的。最初,通过 Savitzky-Golay 平滑的一阶导数对光谱进行预处理,并通过中心复合设计选择滤波器宽度和多项式阶数。对于构建和验证模型,将光谱数据分为两个数据集:训练集和测试集,分别包含 60 个(C,n=33;R,n=27)和 30 个样本(C,n=17;R,n=13)。使用在波长差为 10nm 处记录的荧光光谱获得了最佳的区分效果,能够以 98%的分类效率区分甘蔗酒和朗姆酒。这些结果表明,同步荧光光谱为甘蔗酒和朗姆酒的鉴定提供了一种很有前途的方法。

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