Supervised and unsupervised machine learning approaches for prediction and geographical discrimination of Iranian saffron ecotypes based on flower-related and phytochemical attributes

A two-year field experiment (2014–2016; Zanjan, Iran) was conducted to monitor potential diversity pattern and adaptability power among 18 Iranian saffron ecotypes under Zanjan climatological conditions using seven flower-related and three qualitative traits (crocin, picrocrocin, and safranal, determined by UV–visible spectra), and analyzed by supervised and unsupervised approaches. A range of variability was recorded among the ecotypes, and despite some exceptions, overall, saffron corms produced higher amounts of studied features across the second year. The Feizabad ecotype was recommended to acquire maximum qualitative criteria (category I; based on ISO Normative 3632 grading system), while for flower-related parameters several ecotypes (e.g., Ghaien, Bardeskan, Torbat-Jam, and Gonabad) could be applied for Zanjan climatological conditions. Based on the results of Leave-One-Out Cross-Validation (LOOCV), various prediction values were computed for all 10 classifiers of LDA, QDA, FDA, MDA, RDA, Naive Bayes, Decision Tree, Linear SVM, Radial SVM, and Random Forest in terms of accuracy, sensitivity and specificity parameters. Among which, Random Forest and LDA with the values of 0.91 and 0.78 possessed the highest and the lowest amounts of accuracy, respectively. Finally, considering the highest accuracy value of the superior classification model of Random forest, both feature subsets of “FFW, FDW, Picrocrocin, Safranal, and Crocin” and “SFW, FDW, Picrocrocin, Safranal, and Crocin” were nominated as the most powerful elements (comparing to the remaining 1021 feature subsets) to make accurate discrimination between Khorasan and non-Khorasan saffron ecotypes. The results, overall, revealed that saffron ecotypes followed different responses under Zanjan climatological circumstances, and Random Forest is more suitable for accurately predicting saffron corms from different provenances.