diff --git "a/synthetic_data/formula_combinations_390-400.csv" "b/synthetic_data/formula_combinations_390-400.csv" new file mode 100644--- /dev/null +++ "b/synthetic_data/formula_combinations_390-400.csv" @@ -0,0 +1,85143 @@ +Formula,Mass_Daltons +C2H11O2S4N14,390.0000 +C3H17O7S4N7,390.0000 +C4H23O12S4,390.0000 +C17H7O2S2N6,390.0000 +C11H21O4S5N,390.0002 +C4H29OS8N3,390.0004 +C18H5O8N3,390.0004 +C2H3O3S2N18,390.0005 +C3H9O8S2N11,390.0005 +C4H15O13S2N4,390.0005 +C11H13O5S3N5,390.0007 +C3HO9N15,390.0009 +C4H7O14N8,390.0009 +C4H21O2S6N7,390.0009 +C5H27O7S6,390.0009 +C5H13O19N,390.0010 +C11H5O6SN9,390.0011 +C12H11O11SN2,390.0011 +C4H13O3S4N11,390.0013 +C5H19O8S4N4,390.0013 +C19H9O3S2N3,390.0013 +C6H31O2S8,390.0017 +C4H5O4S2N15,390.0018 +C5H11O9S2N8,390.0018 +C6H17O14S2N,390.0018 +C19HO4N7,390.0018 +C20H7O9,390.0018 +C12H9OS3N9,390.0020 +C13H15O6S3N2,390.0020 +C27H5OSN,390.0020 +C6H23O3S6N4,390.0022 +C5H3O10N12,390.0023 +C6H9O15N5,390.0023 +C12HO2SN13,390.0025 +C13H7O7SN6,390.0025 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