diff --git "a/synthetic_data/formula_combinations_200-210.csv" "b/synthetic_data/formula_combinations_200-210.csv" new file mode 100644--- /dev/null +++ "b/synthetic_data/formula_combinations_200-210.csv" @@ -0,0 +1,9183 @@ +Formula,Mass_Daltons +C5H13O2S3,200.0005 +C5H5O3SN4,200.0010 +C13HON2,200.0017 +C7H7O4SN,200.0024 +CH13O7S2,200.0030 +CH5O8N4,200.0035 +C2H17O2S4,200.0039 +C2H9O3S2N4,200.0044 +C2HO4N8,200.0049 +C3H7O9N,200.0049 +C10H5OSN2,200.0050 +C4H11O4S2N,200.0057 +C4H3O5N5,200.0062 +C6H5O6N2,200.0075 +C7H9OS2N2,200.0084 +C7HO2N6,200.0089 +CH15O4S3N,200.0091 +CH7O5SN5,200.0096 +C9H3O3N3,200.0102 +C2H3OSN9,200.0109 +C3H9O6SN2,200.0109 +C11H5O4,200.0116 +C4H13OS3N2,200.0118 +C4H5O2SN6,200.0122 +C6H7O3SN3,200.0136 +C14H3ON,200.0142 +C8H9O4S,200.0149 +CH17OS4N2,200.0151 +CH9O2S2N6,200.0156 +CHO3N10,200.0161 +C2H7O8N3,200.0161 +C3H11O3S2N3,200.0170 +C3H3O4N7,200.0174 +C4H9O9,200.0174 +C11H7OSN,200.0176 +C5H13O4S2,200.0183 +C5H5O5N4,200.0188 +C6HON8,200.0201 +C7H7O6N,200.0201 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