Exploring the chemical diversity of Capsicum chinense cultivars using NMR-based metabolomics and machine learning methods

• Published in: Food research international Vol. 178; p. 113796
• Main Authors: Ramírez-Meraz, Moisés, Méndez-Aguilar, Reinaldo, Zepeda-Vallejo, L. Gerardo, Hernández-Guerrero, Claudia J., Hidalgo-Martínez, Diego, Becerra-Martínez, Elvia
• Format: Journal Article
• Language: English
• Published: Canada Elsevier Ltd 01.02.2024
• Subjects: Amino Acids - analysis; Artificial selection; Capsaicin; Capsicum - chemistry; Cultivar differentiation; Cultural emblem; Fruit - chemistry; Magnetic Resonance Spectroscopy; Metabolic profiling; Nutraceutical properties; Random forest; Reproducibility of Results; Sugars - analysis; Metabolic profiling; Artificial selection; Cultivar differentiation; Nutraceutical properties; Random forest; Cultural emblem
• ISSN: 0963-9969; 1873-7145
• DOI: 10.1016/j.foodres.2023.113796

[Display omitted] •Metabolomic profiling of Capsicum chinense via 1H NMR spectroscopy.•Detailed metabolite analysis of 11 C. chinense cultivars.•Random Forest model predicts cultivar similarities.•Study bridges gap in food science and agricultural research. The habanero pepper (Capsicum chinense) is a prominent spicy fruit integral to the historical, social, cultural, and economic fabric of the Yucatan peninsula in Mexico. This study leverages the power of 1H NMR spectroscopy coupled with machine learning algorithms to dissect the metabolomic profile of eleven C. chinense cultivars, including those grown by INIFAP (Habanero-Jaguar, Antillano-HRA 1-1, Antillano-HRA 7-1, Habanero-HAm-18A, Habanero-HC-23C, and Jolokia-NJolokia-22) and commercial hybrids (Habanero-Rey Votán, Habanero-Kabal, Balam, USAPR10117, and Rey Pakal). A total of fifty metabolites, encompassing sugars, amino acids, short-chain organic acids, and nucleosides, were identified from the 1H NMR spectra. The optimized machine learning model proficiently predicted the similarity percentage between the INIFAP-grown cultivars and commercial hybrids, thereby facilitating a comprehensive comparison. Biomarkers unique to each cultivar were delineated, revealing that the Habanero-Rey Votán cultivar is characterized by the highest concentration of sugars. In contrast, the Balam cultivar is rich in amino acids and short-chain organic acids, sharing a similar metabolomic profile with the Jolokia-NJolokia-22 cultivar. The findings of this study underscore the efficacy and reliability of NMR-based metabolomics as a robust tool for differentiating C. chinense cultivars based on their intricate chemical profiles. This approach not only contributes to the scientific understanding of the metabolomic diversity among habanero peppers but also holds potential implications for food science, agriculture, and the culinary arts.