Folder	Subfolder	Contents
Figure 3	N/A	Figure 3.xlsx
Figure 4	N/A	Figure 4.xlsx
Figure 5_Table 2	N/A	Figure 5.xlsx
		Table 2.xlsx
Figure 6_Table 3	N/A	Figure 6_Table 3.xlsx
Figure 7	N/A	Figure 7.xlsx
Figure 8_Table 5	N/A	Figure 8_amphetamine data.xlsx
		Figure 8_benzodiazepine data.xlsx
Figure 8_Table 5	Table 5_RMSE code and input csv files	amphetamine.csv
		flurazepam.csv
		mdma.csv
		methamphetamine.csv
		nitrazepam.csv
		RMSE.py
		unknown_A.csv
		unknown_B.csv
Figure 9	N/A	Figure 9.xlsx
Figure 10	N/A	Figure 10.xlsx
Figure 10	FT-IR	barbitone_2022-03-08T12-16-11.pdf
		barbitone and dille-koppanyi reagent crystals_2022-03-08T12-45-25.pdf
		barbitone and modified dille-koppanyi reagent crystals_2022-03-08T12-54-51.pdf
		cobalt(II) acetate tetrahydrate_2022-03-08T12-28-24.pdf
Figure 11	Geometry Optimizations and Thermal Calcs	i-Pr_UNSATURATED.log
		n-Pr_UNSATURATED.log
Figure 11	Steric Map inputs and outputs	i-Pr_UNSATURATED.xyz
		n-Pr_UNSATURATED.xyz
		SambVca-Result_i-Pr_UNSATURATED.pdf
		SambVca-Result_n-Pr_UNSATURATED.pdf
Table 7	N/A	Table 7.xlsx
Table 8	N/A	Barbitonate.log
		Table 8.xlsx
		i-Pr_COUNTERPOISE.log
		i-Pr_FULL_opt-freq.log
		n-Pr_COUNTERPOISE.log
		n-Pr_FULL_opt-freq.log