In addition, molecular descriptors of 124 MeO-PCBs, including 99 cheminformatics-based descriptors and 6 substitution pattern-based descriptors, and the measured and predicted RRT and MS/MS data of 124 MeO-PCBs are provided in separate csv files.
Zhang, C. (Creator), Li, X. (Creator), Keil Stietz, K. P. (Contributor), Sethi, S. (Creator), Yang, W. (Creator), Marek, R. F. (Creator), Ding, X. (Creator), Lein, P. J. (Creator), Hornbuckle, K. C. (Creator), Lehmler, H. (Creator) (2022). Dataset: Machine learning-assisted identification and quantification of hydroxylated metabolites of polychlorinated biphenyls in animal samples. University of Iowa. 10.25820/data.006179