About_ML_dataset
# About_ML_dataset # 1. "All_data.xlsx" has CID, Atom No., Atom label, Solvent type, experimental chemical shift, theoretical and predicted chemical shift. The data in this file was used for Figure 2 and Figure 3 in this article. 2. "experimental_database" directory has the Gaussian log files, SDF files, "experiment_database.txt", and "metid_list.txt". 2-1. "experiment_database.txt" column 1 = CID column 2 = Atom No. column 3 = Solvent type (1=water, 2=methanol) column 4 = Experimental chemical shift [ppm] column 5 = Theoretical shielding of NMR standard (DSS). 2-2. "metid_list.txt" has the list of CID. These data were used for this article. And the results are summarized in "All_data.xlsx".