msfiddle 0.1.0__py3-none-any.whl

msfiddle/demo/input_msms.mgf

@@ -0,0 +1,491 @@
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000529
+PEPMASS=111.02016
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=111.02016
+COLLISION_ENERGY=50.0
+SMILES=[H]c1c([H])n([H])c(=O)n([H])c1=O
+FORMULA=C4H4N2O2
+THEORETICAL_PRECURSOR_MZ=111.019453
+PPM=6.368253318682487
+SIMULATED_PRECURSOR_MZ=111.01946768634916
+41.0148 0.329893 
+41.9986 89.226766 
+55.8055 0.200544 
+56.2625 0.194617 
+67.0304 0.330612 
+68.0258 0.402906 
+111.0203 100.0 
+112.0515 1.2809 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000493
+PEPMASS=129.0921
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=129.0921
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
+FORMULA=C7H14O2
+THEORETICAL_PRECURSOR_MZ=129.091555
+PPM=4.221809861909629
+SIMULATED_PRECURSOR_MZ=129.09335894777138
+40.5203 3.5 
+57.0346 5.6 
+59.0139 4.6 
+64.8876 4.5 
+69.1788 4.7 
+69.8954 5.6 
+70.612 4.0 
+84.1053 3.9 
+88.9218 4.2 
+129.0568 7.3 
+129.0923 100.0 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000492
+PEPMASS=148.026
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=148.026
+COLLISION_ENERGY=50.0
+SMILES=[H]SC(=S)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]
+FORMULA=C5H11NS2
+THEORETICAL_PRECURSOR_MZ=148.025466
+PPM=3.6074873766384337
+SIMULATED_PRECURSOR_MZ=148.02533870340943
+51.2506 3.1 
+75.9448 27.9 
+76.9525 21.1 
+81.9533 3.7 
+132.6821 3.1 
+148.0262 100.0 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000474
+PEPMASS=89.0244
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=89.0244
+COLLISION_ENERGY=50.0
+SMILES=[H]OC([H])([H])C(=O)C([H])([H])O[H]
+FORMULA=C3H6O3
+THEORETICAL_PRECURSOR_MZ=89.02387000000002
+PPM=5.953459448387135
+SIMULATED_PRECURSOR_MZ=89.02409589325147
+40.2679 2.9 
+41.0034 8.6 
+43.0169 2.8 
+43.019 15.7 
+59.014 100.0 
+59.0176 5.6 
+68.7715 2.7 
+71.0141 10.2 
+89.0245 26.4 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000473
+PEPMASS=315.0807
+CHARGE=1-
+PRECURSOR_TYPE=[2M-H]-
+PRECURSOR_MZ=315.0807
+COLLISION_ENERGY=50.0
+SMILES=[H]N=C(O[H])N([H])C1([H])N=C(O[H])N=C1O[H]
+FORMULA=C4H6N4O3
+THEORETICAL_PRECURSOR_MZ=315.080157
+PPM=1.7233709833186952
+SIMULATED_PRECURSOR_MZ=315.0802858421536
+52.0963 19.4 
+97.0048 100.0 
+100.9452 19.4 
+108.2912 19.9 
+114.0314 88.8 
+125.6897 20.2 
+157.0369 58.3 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000472
+PEPMASS=157.0367
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=157.0367
+COLLISION_ENERGY=50.0
+SMILES=[H]N=C(O[H])N([H])C1([H])N=C(O[H])N=C1O[H]
+FORMULA=C4H6N4O3
+THEORETICAL_PRECURSOR_MZ=157.036166
+PPM=3.4004905595288153
+SIMULATED_PRECURSOR_MZ=157.03738842139936
+41.9986 100.0 
+59.0252 5.7 
+71.0252 10.6 
+72.0092 1.4 
+97.0045 58.5 
+114.0311 45.7 
+140.0103 3.6 
+157.0368 4.7 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000465
+PEPMASS=173.0455
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=173.0455
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C1=C([H])C([H])(O[H])C([H])(O[H])C([H])(O[H])C1([H])[H]
+FORMULA=C7H10O5
+THEORETICAL_PRECURSOR_MZ=173.045
+PPM=2.8894218267883978
+SIMULATED_PRECURSOR_MZ=173.0477272991401
+40.6542 1.0 
+40.8726 1.0 
+41.0034 3.4 
+43.019 16.9 
+44.9984 2.3 
+55.019 9.0 
+57.0348 3.3 
+58.0062 4.1 
+59.0141 5.9 
+65.0399 3.4 
+69.0347 3.7 
+71.0139 7.7 
+71.0504 1.5 
+73.0296 59.2 
+81.0348 8.7 
+83.0146 1.2 
+83.0504 23.4 
+85.0297 8.3 
+93.0347 100.0 
+99.0088 11.9 
+99.0452 11.3 
+111.0454 28.9 
+113.2265 1.1 
+129.0197 4.5 
+129.056 1.2 
+137.0246 24.2 
+143.0353 3.9 
+155.0356 8.2 
+173.046 14.5 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000455
+PEPMASS=146.0459
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=146.0459
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])O[H]
+FORMULA=C5H9NO4
+THEORETICAL_PRECURSOR_MZ=146.045334
+PPM=3.87550895663721
+SIMULATED_PRECURSOR_MZ=146.04462032641365
+41.0033 14.1 
+41.9986 3.8 
+57.0347 11.8 
+58.0299 1.7 
+60.9932 3.2 
+70.03 2.0 
+72.0456 22.1 
+74.0248 100.0 
+84.0456 52.6 
+98.0248 36.8 
+104.0355 11.2 
+116.0355 48.2 
+146.0461 25.0 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000420
+PEPMASS=349.1841
+CHARGE=1-
+PRECURSOR_TYPE=[2M-H]-
+PRECURSOR_MZ=349.1841
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H]
+FORMULA=C6H13N3O3
+THEORETICAL_PRECURSOR_MZ=349.183559
+PPM=1.549328386329748
+SIMULATED_PRECURSOR_MZ=349.17782769410087
+51.6019 1.5 
+52.4898 1.5 
+71.5754 1.5 
+131.0828 100.0 
+174.0883 18.7 
+175.2295 2.0 
+277.0486 1.9 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000412
+PEPMASS=149.0455
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=149.0455
+COLLISION_ENERGY=50.0
+SMILES=[H]OC([H])([H])C1([H])OC([H])(O[H])C([H])(O[H])C1([H])O[H]
+FORMULA=C5H10O5
+THEORETICAL_PRECURSOR_MZ=149.045
+PPM=3.354691536224619
+SIMULATED_PRECURSOR_MZ=149.04487829289536
+41.0033 1.6 
+43.019 1.3 
+59.014 100.0 
+71.014 18.0 
+85.0296 1.2 
+89.0246 14.8 
+89.031 1.2 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000381
+PEPMASS=131.0826
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=131.0826
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
+FORMULA=C5H12N2O2
+THEORETICAL_PRECURSOR_MZ=131.082053
+PPM=4.172958749826885
+SIMULATED_PRECURSOR_MZ=131.0825886790199
+61.9885 29.2 
+83.0616 1.4 
+85.0773 1.0 
+87.0453 5.4 
+131.0352 2.6 
+131.0828 100.0 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000378
+PEPMASS=161.0932
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=161.0932
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])(O[H])C([H])([H])N([H])[H]
+FORMULA=C6H14N2O3
+THEORETICAL_PRECURSOR_MZ=161.092618
+PPM=3.612828491051776
+SIMULATED_PRECURSOR_MZ=161.09374641946536
+58.0299 5.4 
+70.0299 1.0 
+72.0455 2.8 
+73.0296 1.0 
+74.0249 3.0 
+84.0457 3.8 
+97.0301 1.1 
+102.0561 3.7 
+114.0563 1.8 
+115.0878 15.3 
+125.0722 5.8 
+126.0566 1.2 
+141.0668 5.4 
+143.0828 14.4 
+159.0778 3.7 
+161.0934 100.0 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000377
+PEPMASS=124.0074
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=124.0074
+COLLISION_ENERGY=50.0
+SMILES=[H]OS(=O)(=O)C([H])([H])C([H])([H])N([H])[H]
+FORMULA=C2H7NO3S
+THEORETICAL_PRECURSOR_MZ=124.00684000000001
+PPM=4.515879930437793
+SIMULATED_PRECURSOR_MZ=124.0066148879475
+64.9704 1.0 
+79.9575 66.1 
+106.981 1.3 
+123.9022 1.2 
+124.0076 100.0 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000366
+PEPMASS=173.1044
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=173.1044
+COLLISION_ENERGY=50.0
+SMILES=[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H]
+FORMULA=C6H14N4O2
+THEORETICAL_PRECURSOR_MZ=173.10385100000002
+PPM=3.171506565605812
+SIMULATED_PRECURSOR_MZ=173.10315585340553
+41.0146 3.8 
+58.0413 1.1 
+114.0566 1.4 
+131.0829 100.0 
+156.078 3.3 
+173.1048 7.0 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000347
+PEPMASS=88.04044
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=88.04044
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])([H])N([H])C([H])([H])[H]
+FORMULA=C3H7NO2
+THEORETICAL_PRECURSOR_MZ=88.039854
+PPM=6.65607646280764
+SIMULATED_PRECURSOR_MZ=88.03964033406393
+45.77 1.7 
+46.0654 1.6 
+62.0101 1.7 
+71.6379 1.7 
+79.0179 1.9 
+79.107 1.5 
+80.0905 1.7 
+88.0406 100.0 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000328
+PEPMASS=173.0092
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=173.0092
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])=C(C(=O)O[H])C([H])([H])C(=O)O[H]
+FORMULA=C6H6O6
+THEORETICAL_PRECURSOR_MZ=173.008615
+PPM=3.381334507538517
+SIMULATED_PRECURSOR_MZ=173.0089898725635
+67.0192 1.0 
+85.0297 100.0 
+111.009 9.4 
+129.0196 16.9 
+173.0092 1.5 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000324
+PEPMASS=89.0244
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=89.0244
+COLLISION_ENERGY=50.0
+SMILES=[H]OC([H])([H])C([H])(O[H])C([H])=O
+FORMULA=C3H6O3
+THEORETICAL_PRECURSOR_MZ=89.02387000000002
+PPM=5.953459448387135
+SIMULATED_PRECURSOR_MZ=89.0235409199675
+41.0034 11.0 
+42.5235 1.6 
+43.019 22.4 
+44.9982 3.6 
+58.3766 1.8 
+59.014 100.0 
+71.0141 15.4 
+89.0246 27.8 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000319
+PEPMASS=133.0142
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=133.0142
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])([H])C([H])(O[H])C(=O)O[H]
+FORMULA=C4H6O5
+THEORETICAL_PRECURSOR_MZ=133.0137
+PPM=3.759011289725619
+SIMULATED_PRECURSOR_MZ=133.01420660577767
+41.0033 1.5 
+43.019 9.6 
+59.014 2.3 
+71.014 65.0 
+72.9933 17.1 
+87.0089 2.2 
+89.0246 7.7 
+115.0039 100.0 
+133.0145 46.2 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000318
+PEPMASS=174.0408
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=174.0408
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)C([H])([H])[H]
+FORMULA=C6H9NO5
+THEORETICAL_PRECURSOR_MZ=174.040249
+PPM=3.1659343351176346
+SIMULATED_PRECURSOR_MZ=174.03658826810724
+41.9987 5.7 
+58.03 59.8 
+59.014 18.2 
+70.03 2.2 
+71.014 10.0 
+88.0406 100.0 
+96.9933 3.9 
+112.0408 3.8 
+114.0199 12.2 
+115.004 11.5 
+130.0513 19.5 
+132.0307 1.5 
+156.0306 3.7 
+174.041 18.6 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000308
+PEPMASS=173.0932
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=173.0932
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])(N=C(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
+FORMULA=C7H14N2O3
+THEORETICAL_PRECURSOR_MZ=173.092618
+PPM=3.362361761773805
+SIMULATED_PRECURSOR_MZ=173.0902233931632
+41.9986 1.8 
+58.0299 15.5 
+83.0616 3.6 
+85.0771 1.4 
+112.077 3.9 
+129.1037 11.5 
+131.0829 100.0 
+173.0934 15.1 
+END IONS
+
+BEGIN IONS
+TITLE=EMBL_MCF_2_0_HRMS_Library000302
+PEPMASS=162.023
+CHARGE=1-
+PRECURSOR_TYPE=[M-H]-
+PRECURSOR_MZ=162.023
+COLLISION_ENERGY=50.0
+SMILES=[H]OC(=O)C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])S[H]
+FORMULA=C5H9NO3S
+THEORETICAL_PRECURSOR_MZ=162.02249
+PPM=3.147711160292319
+SIMULATED_PRECURSOR_MZ=162.0244954816103
+41.0035 2.9 
+41.9683 2.1 
+57.0347 9.3 
+66.502 1.8 
+84.0456 100.0 
+138.6213 1.8 
+162.0232 14.1 
+END IONS
+

msfiddle/demo/output_buddy.csv

@@ -0,0 +1,22 @@
+ID,Adduct,Pred Formula (1),Pred Formula (2),Pred Formula (3),Pred Formula (4),Pred Formula (5),BUDDY Score (1),BUDDY Score (2),BUDDY Score (3),BUDDY Score (4),BUDDY Score (5)
+EMBL_MCF_2_0_HRMS_Library000472,[M-H]-,C4H6N4O3,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000473,[2M-H]-,C4H6N4O3,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000381,[M-H]-,C5H12N2O2,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000377,[M-H]-,C2H7NO3S,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000420,[2M-H]-,C6H13N3O3,C2H9N9O,C5H13N5S,,,0.1004395922660519,0.5173698645681314,0.6666666666666667,,
+EMBL_MCF_2_0_HRMS_Library000412,[M-H]-,C5H10O5,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000347,[M-H]-,C3H7NO2,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000324,[M-H]-,C3H6O3,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000474,[M-H]-,C3H6O3,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000492,[M-H]-,C4H7NO5,C5H11NS2,C5H3N5O,,,0.0004692820840577,0.5000378662195417,0.6666666666666667,,
+EMBL_MCF_2_0_HRMS_Library000455,[M-H]-,C5H9NO4,CH5N7O2,,,,2.988986701890628e-05,0.5,,,
+EMBL_MCF_2_0_HRMS_Library000308,[M-H]-,C3H10N8O,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000302,[M-H]-,C5H9NO3S,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000465,[M-H]-,C8H6N4O,C8H14S2,,,,0.1427556023215737,0.5,,,
+EMBL_MCF_2_0_HRMS_Library000529,[M-H]-,C4H4N2O2,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000318,[M-H]-,C10H9NS,C13H5N,C2H5N7O3,,,0.3663177383625874,0.5178391370294708,0.6666666666666667,,
+EMBL_MCF_2_0_HRMS_Library000493,[M-H]-,C7H14O2,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000319,[M-H]-,C4H6O5,C5H10S2,,,,5.656244230578533e-05,0.5,,,
+EMBL_MCF_2_0_HRMS_Library000378,[M-H]-,C6H14N2O3,,,,,0.0,,,,
+EMBL_MCF_2_0_HRMS_Library000328,[M-H]-,C6H6O6,C7H10OS2,C7H2N4O2,,,5.386300714871339e-05,0.5000105028242965,0.6666666666666667,,
+EMBL_MCF_2_0_HRMS_Library000366,[M-H]-,C6H14N4O2,C2H10N10,,,,0.0283398725684647,0.5,,,

msfiddle/demo/output_fiddle.csv

@@ -0,0 +1,22 @@
+ID,Y Pred,Mass,Pred Formula,Pred Mass,Pred Atom Num,Pred H/C Num,Running Time,Refined Formula (0),Refined Formula (1),Refined Formula (2),Refined Formula (3),Refined Formula (4),Refined Mass (0),Refined Mass (1),Refined Mass (2),Refined Mass (3),Refined Mass (4),FDR (0),FDR (1),FDR (2),FDR (3),FDR (4)
+EMBL_MCF_2_0_HRMS_Library000529,3.632493;3.5253482;0.16231173;4.376684;0.01512713;0.029184408;-0.0055543766;0.0038983487;-6.212783e-05;-0.0036175416;-0.0003823845;-6.272593e-05;0.000157103,112.02798461914062,C4H4N4,115.40413665771484,10.847649574279785,0.9931888580322266,2.3051681518554688,C4H4N2O2,C2H2N5O,,,,112.02727737692,112.02593470618,,,,0.9743305444717407,0.00578260887414217,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000493,4.566321;5.3444405;1.4061973;-0.01624265;2.2383482;0.009839013;-0.004446192;-0.015676484;-3.517582e-05;-0.00078041776;-0.0011073294;0.000105141895;1.6994483e-05,130.0999298095703,C5H5OF2,135.33665466308594,15.534952163696289,1.5392855405807495,1.366135597229004,,,,,,,,,,,0.0,0.0,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000492,5.715214;8.984012;2.0659728;0.5278823;-0.0047059134;0.8538052;-0.0105605945;0.045057595;-4.2724656e-05;-0.0027208903;-0.00071832706;0.00024501048;2.6761496e-05,149.03382873535156,C6H9O2NS,148.03492736816406,18.220407485961914,1.320198893547058,1.371469259262085,,,,,,,,,,,0.0,0.0,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000474,3.7631674;6.522305;2.37215;0.75359255;-0.012762397;0.009193853;0.0017972663;-0.012266251;-2.3671497e-05;-0.0036437504;-0.0013076955;0.00014172052;-3.166974e-06,90.0322265625,C4H7O2N,93.02306365966797,9.767154693603516,1.89726722240448,2.0764708518981934,C3H6O3,,,,,90.03169405209,,,,,0.9953206181526184,0.0,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000473,6.9286356;7.951501;2.4559956;1.9119232;0.06455272;0.038117263;-0.00012341738;-0.003139449;-3.687423e-05;-0.0035820433;-0.000526193;-0.00010181065;2.7927512e-05,158.04425048828125,C7H8O2N2,157.2497100830078,19.08905601501465,1.4677311182022095,2.244908571243286,C6H8NO4,C4H6N4O3,,,,158.04533274055,158.04399006980998,,,,0.2252817451953888,0.10791193693876266,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000472,2.8159003;4.7508163;2.0379143;4.37847;-0.03410328;0.8004874;-0.01572786;-0.020716911;-0.000579336;-0.004262594;-0.0006597931;-0.0004287697;2.3571833e-05,158.04452514648438,C3H5O2N4S,156.1957244873047,15.948137283325195,1.5582923889160156,1.4797441959381104,,,,,,,,,,,0.0,0.0,0.0,0.0,0.0
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+EMBL_MCF_2_0_HRMS_Library000308,7.6016984;10.641105;1.2459666;2.8128407;0.6967926;-0.0002226755;0.001506336;-0.0035635033;-2.2882317e-05;-0.0014807753;-0.00043673534;-0.00013773084;-3.5023434e-06,174.1010284423828,C8H11ON3F,174.0702667236328,22.341218948364258,1.4337420463562012,1.7989234924316406,C7FH13N3O,C5FH11N6,,,,174.10426521457998,174.10292254384,,,,0.9015114307403564,0.16845203936100006,0.0,0.0,0.0
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msfiddle/demo/output_fiddle_all.csv

@@ -0,0 +1,22 @@
+ID,Y Pred,Mass,Pred Formula,Pred Mass,Pred Atom Num,Pred H/C Num,Running Time,Refined Formula (0),Refined Formula (1),Refined Formula (2),Refined Formula (3),Refined Formula (4),Refined Mass (0),Refined Mass (1),Refined Mass (2),Refined Mass (3),Refined Mass (4),FDR (0),FDR (1),FDR (2),FDR (3),FDR (4)
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+EMBL_MCF_2_0_HRMS_Library000378,6.626726;11.567334;2.257691;2.5770507;-0.004306461;-0.009010344;-0.0030401796;-0.012325176;-2.187416e-05;-0.0010674462;-0.00027560908;-6.528418e-05;-2.2488764e-06,162.1010284423828,C7H12O2N3,160.8005828857422,22.797771453857422,1.5182502269744873,1.4385862123398554,C6H14N2O3,C4H12N5O2,,,,162.10044231879,162.09909964805,,,,0.62580603,0.05001497641205788,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000377,2.7340503;8.865494;2.6071048;1.3005635;-0.023435893;0.83271575;-0.0149382455;-0.014673474;-3.9481187e-05;-0.005541866;-0.0005463304;0.00042569614;7.3575706e-05,125.01522827148438,C3H9O3NS,130.94131469726562,14.082279205322266,2.0075783729553223,1.3813750516800654,C5H5N2S,C2H7NO3S,H5N4O2S,,,125.01734434440999,125.01466426315001,125.01332159241,,,0.9881914,0.160458505153656,0.030240118503570557,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000366,5.9747496;10.69992;1.3186098;4.799341;-0.0054290104;-0.0077215717;-0.0026091652;-0.0025101833;-2.8626342e-05;-0.00045033917;0.00022089382;-0.00010082587;1.9131054e-05,174.1122283935547,C6H11ON5,173.8916778564453,23.0264949798584,2.0888822078704834,1.3253032934098017,C6H14N4O2,C2H10N10,,,,174.11167570807999,174.10899036659998,,,,0.24023199,0.006003384944051504,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000347,1.5924495;3.6583667;1.277179;3.55595;-0.025814528;0.057756495;-0.007634543;0.14746085;-0.00013931138;-0.0054714824;-0.0012826001;-3.2765e-05;2.2029795e-05,89.04827117919922,C2H4ON4,92.53813171386719,6.08547306060791,2.740818500518799,1.1716184389023554,C3H7NO2,,,,,89.04767846918,,,,,0.99682224,0.0,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000328,6.5164657;10.935831;5.392154;0.011350356;-0.0026593164;-0.01286812;0.00189244;-0.012424582;-6.464403e-05;-0.0014150806;0.0009813225;0.0005302571;1.8015795e-05,174.01702880859375,C7H11O5,174.34629821777344,22.77008628845215,1.6504591703414917,1.5388610135941279,C7H10OS2,C6H6O6,C9H4NO3,,,174.01730729067,174.0164379108,174.01911799206,,,0.91815424,0.7582929134368896,0.39477020502090454,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000324,3.7978668;6.813582;2.518796;0.38139555;-0.013050713;-0.0031257228;-0.0018982843;-0.011409182;-4.749291e-05;-0.004160092;-0.00090977567;0.00037247152;7.806631e-05,90.0322265625,C4H7O3,93.95903778076172,9.123252868652344,1.703969120979309,1.119115329924084,C3H6O3,,,,,90.03169405209,,,,,0.99348336,0.0,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000319,3.867097;4.409199;5.2087674;0.15356892;-0.016189652;-0.015319656;0.009953849;-0.023815412;-9.545079e-06;-0.0031333372;-0.0009812268;-0.000126941;-4.1205192e-05,134.02203369140625,C4H4O5,138.52720642089844,13.171466827392578,1.4600868225097656,1.3473031293778193,C5H10S2,C4H6O5,,,,134.0223926711,134.02152329122998,,,,0.9845576,0.9263732433319092,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000318,5.5658026;9.895733;4.3838854;2.1496227;-0.009284245;0.0032357946;-0.00059315417;-0.014540103;-1.4057011e-05;-0.0012207553;-0.00030789172;0.0007735614;-3.383261e-05,175.0486297607422,C6H10O4N2,174.8936309814453,21.821332931518555,1.9508064985275269,1.3672594797043574,C10H9NS,C2H5N7O3,,,,175.0455704689,175.04538705087,,,,0.7756596,0.0023611991200596094,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000308,7.6016984;10.641105;1.2459666;2.8128407;0.6967926;-0.0002226755;0.001506336;-0.0035635033;-2.2882317e-05;-0.0014807753;-0.00043673534;-0.00013773084;-3.5023434e-06,174.1010284423828,C8H11ON3F,174.0702667236328,22.341218948364258,1.4337420463562012,1.2670469056992304,C7H14N2O3,C3H10N8O,,,,174.10044231879,174.09775697730998,,,,0.3225094,0.02202322892844677,0.0,0.0,0.0
+EMBL_MCF_2_0_HRMS_Library000302,5.6326337;6.125498;3.5439773;2.3536546;-0.0029947595;-3.9941075e-05;0.0022211447;-0.007997998;-3.7587157e-05;-0.0034403987;-0.00023590568;0.00028003124;-5.594839e-06,163.03082275390625,C6H6O4N2,163.56654357910156,18.89311408996582,1.1611820459365845,1.5123882066635859,C5H9NO3S,C3H7N4O2S,,,,163.03031432761003,163.02897165687,,,,0.3718185,0.09223629534244537,0.0,0.0,0.0

msfiddle/demo/output_sirius.csv

@@ -0,0 +1,22 @@
+ID,Pred Formula (1),Pred Adduct (1),SIRIUS Score (1),Pred Formula (2),Pred Adduct (2),SIRIUS Score (2),Pred Formula (3),Pred Adduct (3),SIRIUS Score (3),Pred Formula (4),Pred Adduct (4),SIRIUS Score (4),Pred Formula (5),Pred Adduct (5),SIRIUS Score (5)
+EMBL_MCF_2_0_HRMS_Library000347,C3H7NO2,[M - H]-,-0.0821399908595024,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000324,C3H6O3,[M - H]-,35.05902455061923,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000474,C3H6O3,[M - H]-,30.88015782516462,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000529,C4H4N2O2,[M - H]-,5.67752241940536,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000377,C2H7NO3S,[M - H]-,4.850575236590633,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000493,C7H14O2,[M - H]-,10.37076850028936,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000381,C5H12N2O2,[M - H]-,17.391916307517484,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000319,C4H6O5,[M - H]-,54.30869278939189,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000455,C5H9NO4,[M - H]-,54.523819548253854,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000492,C5H11NS2,[M - H]-,6.818290251711431,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000412,C5H10O5,[M - H]-,39.07270961259309,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000473,,,,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000472,C4H6N4O3,[M - H]-,24.075390253121785,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000378,C6H14N2O3,[M - H]-,49.68585751592587,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000302,C5H9NO3S,[M - H]-,24.065089956575903,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000328,C6H6O6,[M - H]-,25.454843906351776,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000465,C7H10O5,[M - H]-,120.00577598970769,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000308,C7H14N2O3,[M - H]-,29.366411096467075,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000366,C6H14N4O2,[M - H]-,16.705024134605743,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000318,C2H5N7O3,[M - H]-,49.53541704385859,,,,,,,,,,,,
+EMBL_MCF_2_0_HRMS_Library000420,,,,,,,,,,,,,,,