MatLab scripts for overlaying and marking matched signals for HSQC NMR compound identification. Entries are based on experimental NMR data (1H and 13C) organized following a template as .txt file.
% DataBase for Construction and Comparison % Rules for the dataBASE txt files: % first line: name of the compound % second line: SMILES structure % third line: Molecular Weight % forth line: Heads(Number 1H 13C ...) % fifth line: data (number(position) 1Hdata 13Cdata)
%Requirements from experimental data of a mixture % ppm1: 1H experimental axis % ppm2: 13C experimental axis % functions: importHCdataNumber importHCdataDB simulateHSQC_2D semiAutoMatchHSQC
% Workflow designed by Ricardo M Borges (10-16-2018)