Region B: settings to compute the iJ/dJ-DP4 probability The iJ/dJ-DP4 probability is built with the standard deviation and degrees of freedom [s,?] of the shifts and J errors series, and the scaling parameters of J as well. These values depend upon the level of theory employed during the calculations. If the user selects “Settings>Default” in Region A, the Default settings will be highlighted in Region B. These are the settings used in this work and were obtained at the B3LYP/6-31G**//MMFF level, and are fixed. If the user selects “Settings>Custom” in Region A, the Custom settings will be highlighted in Region B. These settings can be changed freely depending on the user preferences (for example, using other levels of theory). Warning: to obtain meaningful results, the modified parameters must be estimated at the desired level of theory using a large set of known compounds.

This Excel file simplifies the calculation of the iJ/DJ-DP4 probability used for the stereochemical assignments in organic molecules: - The file contains 4 sheets: "Main", “Unscaled”, “Scaled” and “Errors” (Figure S1). - The “Main” sheet contains the enabled cells to introduce the experimental and calculated NMR data, and provides the results of the iJ/dJ-DP4 calculations. It is divided in 5 different regions: A, B, C, D and E.

Region C: enabled cells to enter the data: - Nuclei: enter the letter "C" (without quotes) for 13C data , the letter "H" (without quotes) for 1H data, and the letter “J” (without quotes) for J data. - Experimental: enter the experimental 13C and/or 1H chemical shifts and/or J couplings. - Isomer 1, Isomer 2, etc: enter the computed data for the candidate structures.

Region A: user selection (drop down lists): - Settings: indicates the settings to be employed to compute the iJ/dJ-DP4 probability (Default or Custom). The choice will be reflected in Region B. - Type of Data: indicates the type of calculated NMR data entered in Region C (Shielding Tensors, Unscaled Shifts or Scaled Shifts).

Region E: displays the four most likely candidates (in descending order) depending on the values given in Region D.

Region D: displays the iJ/dJ-DP4 probabilities once the data is entered in Region C.

Peer reviewed