Abstract
Near-infrared and mid-infrared spectroscopies were currently used to analyze natural compounds. During the last ten years various multiblocks methods were developed such as Concatenated PLS, Hierarchical-PLS (H-PLS), and MultiBlock-PLS (MB-PLS). These three algorithms were used to analyze 55 lavender (Lavandula angustifolia) essential oil samples. The results obtained were compared to the ones obtained respectively in NIR and MIR ranges. The accuracies of the models depend on the spectroscopic technique, pretreatment and the PLS methods. The results showed that the choice of the factor numbers used to build the multiblock models was the most important parameter for the H-PLS and MB-PLS methods.
Highlights
Vibrational spectroscopies such as NIR and MIR, when associated to multivariate analysis, have been proved to be a powerful tool in various product analyses like gasoline samples [1], diesels [2], fuel [3] [4], olive oils [5] [6] or lavandin essential oils [7]
The Partial Least Square (PLS) regression is applied on the super matrix
The third method is proposed by Wangen and Kowalski [10], the PLS regression is applied on each block and the scores obtained in each block are collected together to form a super matrix
Summary
Vibrational spectroscopies such as NIR and MIR, when associated to multivariate analysis, have been proved to be a powerful tool in various product analyses like gasoline samples [1], diesels [2], fuel [3] [4], olive oils [5] [6] or lavandin essential oils [7] These analytical spectroscopic methods, besides being shorter in time than the usual ones (ASTM methods), present good accuracy and precision; are non-destructive; and can be used for quality control. The objective of this study is to realize the determination of the five main compounds which compose the lavender (Lavandula angustifolia) essential oil, using multiblock chemometric methods. Four chemometric methods have been used to build the regression models: PLS method was used independently on NIR and MIR data, and three multiblock methods (concatenated, H-PLS and MBPLS methods) were applied on NIR and MIR data in a simultaneous way
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