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excelheaders.py
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excelheaders.py
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excel_df_columns = {
"h1": [
"ppm",
"integral",
"jCouplingClass",
"jCouplingVals",
"range",
"label",
"f1H_i",
"f2H_i",
"f1_i",
"f2_i",
],
"c13": [
"ppm",
"attached_protons",
"ppmH1s",
"max_bonds",
"label",
"f2C_i",
"f1C_i",
"f1_i",
"f2_i",
],
"pureshift": [
"ppm",
"intensity",
"Width",
"Area",
"Type",
"Flags",
"Impurity/Compound",
"Annotation",
],
"cosy": [
"f1_ppm",
"f2_ppm",
"intensity",
"f1_i",
"f1p_i",
"f2_i",
"f2p_i",
"f1p_ppm",
"f2p_ppm",
"f1H_i",
"f2H_i",
"f1Cp_i",
"f2Cp_i",
],
"noesy": [
"f1_ppm",
"f2_ppm",
"intensity",
"f1_i",
"f1p_i",
"f2_i",
"f2p_i",
"f1p_ppm",
"f2p_ppm",
"f1H_i",
"f2H_i",
"f1Cp_i",
"f2Cp_i",
],
"hsqc": [
"f1_ppm",
"f2_ppm",
"intensity",
"f1_i",
"f2_i",
"f2p_i",
"f1C_i",
"f2H_i",
"f2Cp_i",
"f2p_ppm",
],
"hsqc_CH_only": [
"f1_ppm",
"f2_ppm",
"intensity",
"f1_i",
"f2_i",
"f2p_i",
"f1C_i",
"f2H_i",
"f2Cp_i",
"f2p_ppm",
],
"hmbc": [
"f1_ppm",
"f2_ppm",
"intensity",
"f2p_ppm",
"f1_i",
"f2_i",
"f2p_i",
"f1C_i",
"f2H_i",
"f2Cp_i",
],
}
excel_orig_df_columns = {
"molecule": ["molecule", "smiles"],
"H1_1D": ["Name", "Shift", "Range", "H's", "Integral", "Class", "J's", "Method"],
"C13_1D": [
"ppm",
"Intensity",
"Width",
"Area",
"Type",
"Flags",
"Impurity/Compound",
"Annotation",
],
"H1_pureshift": [
"ppm",
"Intensity",
"Width",
"Area",
"Type",
"Flags",
"Impurity/Compound",
"Annotation",
],
"COSY": [
"f2 (ppm)",
"f1 (ppm)",
"Intensity",
"Width f2",
"Width f1",
"Volume",
"Type",
"Flags",
"Impurity/Compound",
"Annotation",
],
"HSQC": [
"f2 (ppm)",
"f1 (ppm)",
"Intensity",
"Width f2",
"Width f1",
"Volume",
"Type",
"Flags",
"Impurity/Compound",
"Annotation",
],
"HSQC_CH": [
"f2 (ppm)",
"f1 (ppm)",
"Intensity",
"Width f2",
"Width f1",
"Volume",
"Type",
"Flags",
"Impurity/Compound",
"Annotation",
],
"HMBC": [
"f2 (ppm)",
"f1 (ppm)",
"Intensity",
"Width f2",
"Width f1",
"Volume",
"Type",
"Flags",
"Impurity/Compound",
"Annotation",
],
"NOESY": [
"f2 (ppm)",
"f1 (ppm)",
"Intensity",
"Width f2",
"Width f1",
"Volume",
"Type",
"Flags",
"Impurity/Compound",
"Annotation",
],
}