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A chemometric strategy to evaluate the comparability of PLS models obtained from quartz cuvettes and disposable glass vials in the determination of extra virgin olive oil quality parameters by NIR spectroscopy
Chemometrics and Intelligent Laboratory Systems ( IF 3.9 ) Pub Date : 2020-04-01 , DOI: 10.1016/j.chemolab.2020.103974
Eleonora Mustorgi , Cristina Malegori , Paolo Oliveri , Maryam Hooshyary , Hayette Bounneche , Luigi Mondello , Marianna Oteri , Monica Casale

Abstract In the present study, a chemometric strategy was deployed for comparing the analytical performances of quartz cuvettes and disposable glass vials in the analysis of olive oil by near infrared spectroscopy (NIRS). Nowadays, laboratories that perform ‘highly frequent’ analysis on extra virgin olive oil (EVOO) by NIRS usually employ quartz cuvettes. This results in time-consuming measurements, especially in the cleaning phase, and an increased cost for non-green cleaning solvents. The use of mono-use glass vials may reduce time and costs significantly, but their analytical performances in EVOO analysis, have not yet been investigated. In order to reach this goal, a set of 106 EVOO samples from different Italian olive-growing areas were collected and analysed using both quartz cuvettes and mono-use glass vials. From spectral data, multivariate calibration models were developed to estimate quality parameters of extra virgin olive oil: methyl esters of fatty acids (FAMEs) and triacylglycerols (TAGs) determined by a fast-GC approach and an UHPLC system, respectively. An optimisation procedure was performed in order to individuate the best pre-treatment and the optimal complexity for each model. The predictive ability of each PLS model was evaluated on an independent test set. The Passing-Bablok linear regression was lastly used to statistically compare the performances of the two different types of cuvettes. In light of the outcomes of the present study, analytical performances of quartz cuvettes and disposable glass vials were considered not significantly different in predicting the olive oil quality parameters taken into account.

中文翻译:

评估从石英试管和一次性玻璃瓶获得的 PLS 模型在通过 NIR 光谱测定特级初榨橄榄油质量参数方面的可比性的化学计量策略

摘要 在本研究中,采用化学计量学策略比较石英比色皿和一次性玻璃瓶在近红外光谱 (NIRS) 分析橄榄油中的分析性能。如今,通过 NIRS 对特级初榨橄榄油 (EVOO) 进行“高频率”分析的实验室通常使用石英比色皿。这会导致测量耗时,尤其是在清洁阶段,并且会增加非绿色清洁溶剂的成本。使用一次性玻璃瓶可以显着减少时间和成本,但尚未研究它们在 EVOO 分析中的分析性能。为了实现这一目标,使用石英比色皿和一次性玻璃瓶收集并分析了来自意大利不同橄榄种植区的 106 个 EVOO 样品。从光谱数据,开发了多变量校准模型来估计特级初榨橄榄油的质量参数:脂肪酸甲酯 (FAME) 和甘油三酯 (TAG) 分别通过快速 GC 方法和 UHPLC 系统确定。执行优化程序以便为每个模型个性化最佳预处理和最佳复杂性。每个 PLS 模型的预测能力在独立的测试集上进行评估。最后使用 Passing-Bablok 线性回归对两种不同类型比色皿的性能进行统计比较。根据本研究的结果,在预测所考虑的橄榄油质量参数方面,石英比色皿和一次性玻璃瓶的分析性能被认为没有显着差异。
更新日期:2020-04-01
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