diff --git "a/synthetic_data/formula_combinations_190-200.csv" "b/synthetic_data/formula_combinations_190-200.csv" new file mode 100644--- /dev/null +++ "b/synthetic_data/formula_combinations_190-200.csv" @@ -0,0 +1,7678 @@ +Formula,Mass_Daltons +C6H9O2S2N,190.0002 +C6HO3N5,190.0007 +C8H3O4N2,190.0021 +CH11OS3N4,190.0023 +CH3O2SN8,190.0027 +C2H9O7SN,190.0027 +C3H13O2S3N,190.0036 +C3H5O3SN5,190.0041 +C11HON3,190.0047 +C5H7O4SN2,190.0054 +C13H3O2,190.0061 +CH7O9N2,190.0079 +C8H5OSN3,190.0081 +C2H11O4S2N2,190.0088 +C2H3O5N6,190.0093 +C10H7O2S,190.0095 +C4H5O6N3,190.0106 +C5H9OS2N3,190.0115 +C5HO2N7,190.0119 +C6H7O7,190.0120 +C7H11O2S2,190.0128 +C7H3O3N4,190.0133 +CH9O6SN3,190.0140 +C9H5O4N,190.0146 +C2H13OS3N3,190.0149 +C2H5O2SN7,190.0153 +C3H11O7S,190.0153 +C4H15O2S3,190.0162 +C4H7O3SN4,190.0167 +C12H3ON2,190.0173 +C6H9O4SN,190.0180 +CH19O2S4,190.0196 +CH11O3S2N4,190.0200 +CH3O4N8,190.0205 +C2H9O9N,190.0205 +C9H7OSN2,190.0207 +C3H13O4S2N,190.0214 +C3H5O5N5,190.0218 +C4HON9,190.0232 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