Chemometric evaluation of different experimental conditions on wheat (Triticum aestivum L.) development using liquid chromatography mass spectrometry (LC–MS) profiles of benzoxazinone derivatives

Abstract Different chemometric techniques have been used to evaluate the effect of distinct experimental conditions and factors on Triticum aestivum L. plant development. The study was conducted using three wheat varieties, Astron, Ritmo and Stakado. These varieties were grown under organic and conventional cultivation systems. Samples were collected at five growth stages. Shoots and roots of each plant at these stages were analysed. Three replicates of each analysed sample were performed to improve representativeness and to allow for the evaluation of natural variability and interaction effects. All samples were analysed using Liquid Chromatography Mass–Spectrometry (LC–MS), and the Total Ion Current (TIC) profiles of benzoxazinone derivatives obtained for each sample were investigated. Qualitative and quantitative assessments of these TIC profiles and of their changes in the analysed samples were carried out using different chemometric techniques. Estimation of main effects, and of their possible interaction, was performed by means of Analysis of Variance combined to Principal Component Analysis (ANOVA–PCA) and of Analysis of Variance combined to Simultaneous Component Analysis (ASCA).