Diagnostics of Thyroid Cancer Using Machine Learning and Metabolomics

The objective of this research is, with the analysis of existing data of thyroid cancer (TC) metabolites, to develop a machine-learning model that can diagnose TC using metabolite biomarkers. Through data mining, pathway analysis, and machine learning (ML), the model was developed. We identified seven metabolic pathways related to TC: Pyrimidine metabolism, Tyrosine metabolism, Glycine, serine, and threonine metabolism, Pantothenate and CoA biosynthesis, Arginine biosynthesis, Phenylalanine metabolism, and Phenylalanine, tyrosine, and tryptophan biosynthesis. The ML classifications' accuracies were confirmed through 10-fold cross validation, and the most accurate classification was 87.30%. The metabolic pathways identified in relation to TC and the changes within such pathways can contribute to more pattern recognition for diagnostics of TC patients and assistance with TC screening. With independent testing, the model's accuracy for other unique TC metabolites was 92.31%. The results also point to a possibility for the development of using ML methods for TC diagnostics and further applications of ML in general cancer-related metabolite analysis.