Metabolomics integration with chemometrics for the quality assessment: A case study with commercially important Himalayan medicinal plant Aconitum heterophyllum Wall.

Herein, targeted and non-targeted metabolomics was coupled with chemometrics tools for easy and reliable quality assessment of commercially important Himalayan medicinal plant Aconitum heterophyllum Wall. having annual demand of 100–200 metric tons in India. Seventeen root (tubers) (sixteen from different geographical locations and one marketed sample) of this plant were evaluated for the quality assessment using ultra-high performance liquid chromatography. Targeted metabolomics involves quantification of specialized metabolites of A. heterophyllum, revealing phytochemical variation among different locations. The root sample from Chitkul (Himachal Pradesh) was found to have a high content of major metabolites atisinium and aconitic acid. Non-targeted metabolomics includes chemical profiling followed by MZmine-based data processing and chemometrics tools for the quality evaluation. Chemometrics tools such as principal component analysis (PCA), orthogonal partial least square-discriminant analysis (OPLS-DA), and variable importance plot (VIP) serve as excellent tools facilitating quality evaluation revealing samples with chemical similarity, compounds responsible for phytochemical similarity/dissimilarity and identifying samples with high content of desired compounds. Fingerprint chromatograms authenticate all samples to be of A. heterophyllum indicating hetisine and atisinium to be the major constituents however, similarity/dissimilarity was observed in term of presence/absence or high/low mass intensity. Hence developed method can be easily implemented to authenticate plant material and quality assessment with respect to desired marker compounds. Further, chemical profiling suggests the presence of high-intensity unidentified compounds which underscores the potential for further research to uncover unique and previously unknown metabolites in the plant.