Metabolic profiling for analysing chemotype variation in vegetative parts of Valeriana jatamansi Jones using NMR, GC-MS and UPLC/ESI-MS/MS

Valeriana jatamansi Jones, a well-documented Ayurvedic herb, was studied to compare metabolite diversity across its vegetative (rhizomes, leaves, flowers, and seeds) parts using GC-MS, UPLC and NMR. Notably, this study represents the first comprehensive metabolomics analysis of this herb exploring all vegetative parts, including the previously overlooked flowers and seeds utilising modern analytical techniques. A comprehensive metabolic analysis resulted in a total of 103 metabolites, with 28, 50 and 25 metabolites identified using GC-MS, UPLC and NMR techniques, respectively. Key nutraceutical, cosmeceutical, herbal, and pharmaceutically active compounds, such as caproic acid, isovaleric acid, linoleic acid, lauric acid, oleic acid, myristic acid, palmitic acid, γ-tocopherol, phytol and patchouli alcohol, were identified in n-hexane extracts, while health-promoting metabolites like trehalose (1.04–7.06 mg/g), choline (1.80–15.33 mg/g), chlorogenic acid (2.04 mg/g) and sucrose (17.80–36.88 mg/g) were found in aqueous fractions. The employed analytical techniques successfully discriminated metabolites composition among the samples.