diff --git "a/synthetic_data/formula_combinations_170-180.csv" "b/synthetic_data/formula_combinations_170-180.csv" new file mode 100644--- /dev/null +++ "b/synthetic_data/formula_combinations_170-180.csv" @@ -0,0 +1,5198 @@ +Formula,Mass_Daltons +C2H7O5SN2,170.0003 +C10H3O3,170.0010 +C3H3OSN6,170.0017 +C5H5O2SN3,170.0030 +C7H7O3S,170.0044 +CH5O7N3,170.0055 +C2H9O2S2N3,170.0064 +C2HO3N7,170.0069 +C3H7O8,170.0069 +C4H11O3S2,170.0077 +C4H3O4N4,170.0082 +C6H5O5N,170.0095 +C7HON5,170.0109 +CH15O3S3,170.0111 +CH7O4SN4,170.0116 +C9H3O2N2,170.0122 +C3H9O5SN,170.0129 +C4H5OSN5,170.0143 +C6H7O2SN2,170.0156 +CH9OS2N5,170.0176 +CHO2N9,170.0181 +C2H7O7N2,170.0181 +C3H11O2S2N2,170.0190 +C3H3O3N6,170.0194 +C5H5O4N3,170.0208 +C7H7O5,170.0221 +C8H3ON4,170.0235 +C2H9O4SN3,170.0242 +C10H5O2N,170.0248 +C4H11O5S,170.0255 +C5H7OSN4,170.0268 +C7H9O2SN,170.0282 +CH15O5S2,170.0289 +CH7O6N4,170.0293 +C2H11OS2N4,170.0302 +C2H3O2N8,170.0307 +C3H9O7N,170.0307 +C4H13O2S2N,170.0315 +C4H5O3N5,170.0320 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