Metabolomics: A Unique Approach for Chemical Profiling of Plants‐Derived Secondary Metabolites and Its Application in Plant Sciences

INTRODUCTION: In-depth profiling of plant-derived metabolites is essential for unraveling chemically diverse group of bioactive compounds that play essential roles in plant defense, adaptation, ecological interactions, and human health. Comprehensive profiling of these metabolites is important for understanding their biochemical diversity and exploring their pharmaceutical, agricultural, and industrial potentials. Metabolomics is an emerging platform for qualitative and quantitative assessment of metabolites, employing GC-MS, LC-MS, and NMR. OBJECTIVE: To compare and critically assess the extraction, data acquisition, and data-processing protocols including chemometric analysis and applications of metabolomics. METHODOLOGY: Metabolomics studies largely depend on optimized sample collection, extraction procedures, analytical platforms, and data-processing workflows for the chemical profiling of plant-derived metabolites. Following metabolite extraction from different plant parts, analytical data generated by GC-MS, LC-MS, and NMR are further analyzed, employing chemometric statistical approaches for identification of metabolic signatures, classification of plant samples, and to reveal biochemical variations associated with genetic and environmental factors. RESULTS: This review focuses on several applications of metabolomics in plant sciences, including elucidating plant responses to abiotic and biotic stresses, evaluating the effects of nutrient availability on metabolite biosynthesis, investigating genetic and phenotypic diversity among wild-type, cultivated, and transgenic plants, supporting crop improvement and metabolic engineering, authenticating medicinal plants, ensuring quality control, and accelerating the discovery of bioactive natural products. CONCLUSION: This review provides comprehensive comparison of various extraction and characterization techniques of secondary metabolites, which will provide valuable insights as well as further directions to researchers working in allied field.