Predictive Models of Odor Contribution and Thresholds for Volatiles in Identification of Novel Crop Aroma Compounds.

ABSTRACT: Background/Objectives: Aroma is a key determinant of crop quality and consumer acceptance, and aroma contribution and odor threshold are critical attributes for the identification of aroma compounds. Because the experimental determination of aroma contribution and odor thresholds is time-consuming and complex, most volatiles lack contribution and/or threshold data. Methods: We compiled odor thresholds for 716 volatile compounds and 31,459 aroma contribution records, and trained machine-learning models that took molecular fingerprints and physicochemical descriptors (e.g., molecular weight, logP, TPSA) as inputs to predict aroma contribution and odor threshold. We evaluated multiple fingerprint-model combinations, optimized hyperparameters via 5-fold cross-validation on the tr

SUBMITTER: Li Q 

PROVIDER: S-EPMC12654368 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature