Departamento de Química, Instituto de Ciências Exatas, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil.
Polícia Federal, Ministério da Justiça, Instituto Nacional de Criminalística, 70390-145 Brasília, DF, Brazil.
Food Chem. 2017 Dec 15;237:1058-1064. doi: 10.1016/j.foodchem.2017.06.062. Epub 2017 Jun 9.
A direct method based on the application of paper spray mass spectrometry (PS-MS) combined with a chemometric supervised method (partial least square discriminant analysis, PLS-DA) was developed and applied to the discrimination of authentic and counterfeit samples of blended Scottish whiskies. The developed methodology employed the negative ion mode MS, included 44 authentic whiskies from diverse brands and batches and 44 counterfeit samples of the same brands seized during operations of the Brazilian Federal Police, totalizing 88 samples. An exploratory principal component analysis (PCA) model showed a reasonable discrimination of the counterfeit whiskies in PC2. In spite of the samples heterogeneity, a robust, reliable and accurate PLS-DA model was generated and validated, which was able to correctly classify the samples with nearly 100% success rate. The use of PS-MS also allowed the identification of the main marker compounds associated with each type of sample analyzed: authentic or counterfeit.
建立了一种基于纸喷雾质谱（PS-MS）结合化学计量监督方法（偏最小二乘判别分析，PLS-DA）的直接方法，并将其应用于混合苏格兰威士忌真伪样品的鉴别。所开发的方法采用负离子模式 MS，包括来自不同品牌和批次的 44 个真品威士忌和 44 个在巴西联邦警察行动中查获的相同品牌的假冒样品，共计 88 个样品。探索性主成分分析（PCA）模型显示出对 PC2 中假冒威士忌的合理区分。尽管样品存在异质性，但仍生成并验证了一个稳健、可靠和准确的 PLS-DA 模型，该模型能够以近 100%的成功率正确分类样品。PS-MS 的使用还允许鉴定与所分析的每种类型的样品相关的主要标记化合物：真品或假冒品。
