As part of an omics approach, metabolomics focuses on analyzing the metabolite patterns of organisms or the metabolic changes that occur in response to various stimuli or modifications within the system under investigation. The application of NMR-based metabolomicsNMR-based metabolomics to plant biomassBiomass investigation has three main advantages. Firstly, it is a non-destructive analysis, meaning that NMR allows for examining plant tissues without destroying the sample. Secondly, NMR is a quantitative technique that can precisely quantify metabolites, aiding in the accurate assessment of biomassBiomass composition. Finally, structural elucidation by NMR spectroscopy enables the identification of novel metabolites that may play a role in biomassBiomass accumulation. Thus, NMR emerges as a valuable tool for optimizing biomassBiomass utilization, improving its value, and defining the best agronomic practices. Generally, metabolomics studies combine both univariate and multivariate statistics for a broader dataset comprehension. Univariate strategies can be used to identify differences in average metabolite concentration between groups. However, if the goal is to evaluate multiple variables simultaneously and interpret their simultaneous relationship, multivariate approaches are more suitable for data analysis. In this context, conducting a metabolic investigation would lead to identifying potential biomassBiomass products, and selecting the best specimen candidates for industrial applications.