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Updated: Mar 30, 2026
Untargeted Liquid Chromatography-Mass Spectrometry-Based Metabolomics Analysis of Wheat Grain
Published on: March 13, 2020
Exploiting predictive metabolomics of pearl millet phenotypic traits using untargeted profiling across a Brazilian
Mariana Pinheiro Costa Pimentel1,2,3,4, Alexandre Martins Abdão Dos Passos5, Sylvain Prigent3,4
1Laboratory of Bioactives, Food and Nutrition Graduate Program (PPGAN), Federal University of the State of Rio de Janeiro (UNIRIO), Rio de Janeiro, RJ, 22290-240, Brazil.
Introduction:
Pearl millet is a high nutritional cereal recognised for its agro-climatic resilience, making it relevant for food security under climate change scenarios. Phenotypic traits are indicative of crop performance, stability and adaptability, yet the potential of metabolomics to predict these traits has not been explored.
Objectives:
This study aimed to identify metabolite-trait associations in the Brazilian germplasm core collection, comprising 203 pearl millet genotypes, by combining untargeted metabolomics with machine-learning models.
Methods:
Grains metabolic profiles were obtained using untargeted UHPLC-LTQ-Orbitrap-HRMS. Phenotypic data were sourced from standardised evaluations conducted by Embrapa across different years and field trials within the Sete Lagoas experimental station (Minas Gerais, Brazil). Generalised linear modelling with penalisation (GLM) and Random Forest was applied to explore the correlation between metabolism and 21 phenotypic traits.
Results:
GLM successfully predicted eight qualitative and seven quantitative traits. Prediction accuracy was higher for qualitative traits, reflecting their comparatively simpler genetic architecture, whereas quantitative traits also achieved satisfactory performance (R² ≥ 0.6). Key predictors included phenolic compounds, amino acids, fatty acids, and carbohydrates. Notably, several associations corresponded to metabolites involved in nitrogen metabolism and vegetative growth, underscoring biologically meaningful links between metabolic profiles and trait variation.
Conclusions:
This exploratory study presents the first metabolome characterisation of a pearl millet germplasm bank, coupled with predictive modelling of phenotypic traits. However, our findings are constrained by the single-environment design and the absence of population-structure assessment. To establish the stability and biological relevance of these results, future work should incorporate multi-environment trials and pathway-level analyses accounting for population structure.
