1H-NMR and isotopic fingerprinting of olive oil and its unsaponifiable fraction: Geographical origin of virgin olive oils by pattern recognition
1H-NMR and isotopic fingerprinting of olive oil and its unsaponifiable fraction: Geographical origin of virgin olive oils by pattern recognition
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DOI：
10.1002/ejlt.201400243
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发表时间：
2015-12-01
影响因子：
2.7
通讯作者：
Heberger, Karoly
中科院分区：
文献类型：
--
作者：
Alonso-Salces, Rosa M.;Segebarth, Nicolas;Heberger, Karoly
采用主成分分析（PCA）和偏最小二乘判别分析（PLS-DA）等模式识别技术，对初榨橄榄油及其不皂化物的1H-1 NMR谱数据和H、C同位素丰度进行了分析。其目的是开发化学工具，用于根据地理来源或受保护的原产地名称（PDO）对VOO进行认证，并在区域或国家一级检测VOO来源的错误标记，或将非PDO油错误标记为PDO VOO。VOO及其不皂化部分的稳定同位素丰度与VOO地理来源的纬度之间的关系得到了证实，但这些标准并不能完全区分VOO的地理来源。然而，δ H-2和/或δ C-13数据为来自希腊、西班牙、意大利、伊兹密尔（土耳其）、克里特岛（希腊）的VOO和PDO里维埃拉Ligure（意大利）和Huile d 'olive d' Aix-en-Provence（法国）的PLS-DA二元分类模型中的H-1-NMR数据提供了补充地理信息。本文首次报道了VOO不皂化物的H ~（2-）/H ~（1-）和C ~（13）/C ~（12）比值。PDO里维埃拉Ligure VOO的本方法，基于H-1-NMR数据和C同位素丰度的散装油及其不皂化馏分，优于以前报道的分类模型。此外，PLS-DA模型验证来自希腊的VOO和检测非希腊VOO的正确预测率超过93%。
H-1-NMR spectral data and H and C isotope abundances of virgin olive oils (VOOs) and their unsaponifiable fractions were analyzed by pattern recognition techniques, such as principal component analysis (PCA) and partial-least squares discriminant analysis (PLS-DA). The aim was to develop chemical tools for the authentication of VOOs according to their geographical origin or protected designation of origin(PDO), as well as to detect the mislabeling of the provenance of VOOs, at the regional or national level, or the mislabeling of non-PDO oils as PDO VOOs. The relationship between stable isotope abundances of the VOOs and their unsaponifiable fractions and the latitude of the VOO geographical origin was confirmed, but these criteria were not completely discriminant to differentiate VOOs according to their geographical origin. However, delta H-2 and/or delta C-13 data provided complementary geographical information to H-1-NMR data in the PLS-DA binary classification models afforded for VOOs from Greece, Spain, Italy, Izmir (Turkey), Crete (Greece), and the PDOs Riviera Ligure (Italy) and Huile d'olive d'Aix-en-Provence (France). H-2/H-1 and C-13/C-12 ratios of the unsaponifiable fractions of VOOs are reported here for the first time. The present approach for PDO Riviera Ligure VOOs, based on H-1-NMR data and C isotope abundance of the bulk oil and its unsaponifiable fraction, outperformed the previously reported classification models. Moreover, the PLS-DA models to authenticate VOOs from Greece and detect non-Greek VOOs achieved over 93% of correct predictions.