# HG changeset patch # User fgiacomoni # Date 1480068354 18000 # Node ID a3744fb3605cd67a693b23e1301c1848a0a4429c # Parent 6d0a0f8f672a6b737b676f241dc2b55df0df1fcb planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f diff -r 6d0a0f8f672a -r a3744fb3605c test-data/out_test01.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out_test01.txt Fri Nov 25 05:05:54 2016 -0500 @@ -0,0 +1,7 @@ +ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID +mz_00001 7.02080998 0 UNKNOWN N/A N/A N/A N/A N/A +mz_00002 75.05547146 0 UNKNOWN N/A N/A N/A N/A N/A +mz_00003 75.08059797 0 UNKNOWN N/A N/A N/A N/A N/A +mz_00004 76.03942694 0 UNKNOWN N/A N/A N/A N/A N/A +mz_00005 76.07584477 0 UNKNOWN N/A N/A N/A N/A N/A +mz_00006 76.07593168 0 UNKNOWN N/A N/A N/A N/A N/A diff -r 6d0a0f8f672a -r a3744fb3605c test-data/out_test01.xlsx --- a/test-data/out_test01.xlsx Wed Nov 23 09:31:50 2016 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID -mz_00001 7.02080998 0 UNKNOWN N/A N/A N/A N/A N/A -mz_00002 75.05547146 0 UNKNOWN N/A N/A N/A N/A N/A -mz_00003 75.08059797 0 UNKNOWN N/A N/A N/A N/A N/A -mz_00004 76.03942694 0 UNKNOWN N/A N/A N/A N/A N/A -mz_00005 76.07584477 0 UNKNOWN N/A N/A N/A N/A N/A -mz_00006 76.07593168 0 UNKNOWN N/A N/A N/A N/A N/A diff -r 6d0a0f8f672a -r a3744fb3605c test-data/out_test02.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out_test02.txt Fri Nov 25 05:05:54 2016 -0500 @@ -0,0 +1,27 @@ +ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID +mz_00001 7.02080998 0 UNKNOWN N/A N/A N/A N/A N/A +mz_00002 75.05547146 0.00018246 [N-Nitrosodimethylamine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB31419 +mz_00002 75.05547146 0.00018246 [Acetylhydrazine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB60428 +mz_00002 75.05547146 0.00018346 [Creatine] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB00064 +mz_00002 75.05547146 0.00018346 [Beta-Guanidinopropionic acid] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB13222 +mz_00002 75.05547146 0.00018446 [Nitrogen oxides] 33.021463723 H3NO [M+ACN+H] 75.055287 HMDB32439 +mz_00003 75.08059797 0.00015697 [1-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB04327 +mz_00003 75.08059797 0.00015697 [UNKNOWN] 74.073164942 C4H10O [M+H] 75.080441 HMDB62103 +mz_00003 75.08059797 0.00015697 [2-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB11469 +mz_00003 75.08059797 0.00015697 [Isobutanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB06006 +mz_00003 75.08059797 0.00015697 [2-Methylpropan-2-ol] 74.073164942 C4H10O [M+H] 75.080441 HMDB31456 +mz_00004 76.03942694 0.00012294 [L-Aspartic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB00191 +mz_00004 76.03942694 0.00012294 [Ethyl nitrite] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB31239 +mz_00004 76.03942694 0.00012294 [Glycine] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB00123 +mz_00004 76.03942694 0.00012294 [Acetohydroxamic Acid] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB14691 +mz_00004 76.03942694 0.00012294 [Iminodiacetic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB11753 +mz_00005 76.07584477 0.00015477 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB12136 +mz_00005 76.07584477 0.00015477 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB00925 +mz_00005 76.07584477 0.00015677 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31652 +mz_00005 76.07584477 0.00015677 [UNKNOWN] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB62143 +mz_00005 76.07584477 0.00015677 [Methyloxirane] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31558 +mz_00006 76.07593168 0.00024168 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB12136 +mz_00006 76.07593168 0.00024168 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB00925 +mz_00006 76.07593168 0.00024368 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31652 +mz_00006 76.07593168 0.00024368 [UNKNOWN] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB62143 +mz_00006 76.07593168 0.00024368 [Methyloxirane] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31558 diff -r 6d0a0f8f672a -r a3744fb3605c test-data/out_test02.xlsx --- a/test-data/out_test02.xlsx Wed Nov 23 09:31:50 2016 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,27 +0,0 @@ -ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID -mz_00001 7.02080998 0 UNKNOWN N/A N/A N/A N/A N/A -mz_00002 75.05547146 0.00018246 [N-Nitrosodimethylamine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB31419 -mz_00002 75.05547146 0.00018246 [Acetylhydrazine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB60428 -mz_00002 75.05547146 0.00018346 [Creatine] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB00064 -mz_00002 75.05547146 0.00018346 [Beta-Guanidinopropionic acid] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB13222 -mz_00002 75.05547146 0.00018446 [Nitrogen oxides] 33.021463723 H3NO [M+ACN+H] 75.055287 HMDB32439 -mz_00003 75.08059797 0.00015697 [1-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB04327 -mz_00003 75.08059797 0.00015697 [UNKNOWN] 74.073164942 C4H10O [M+H] 75.080441 HMDB62103 -mz_00003 75.08059797 0.00015697 [2-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB11469 -mz_00003 75.08059797 0.00015697 [Isobutanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB06006 -mz_00003 75.08059797 0.00015697 [2-Methylpropan-2-ol] 74.073164942 C4H10O [M+H] 75.080441 HMDB31456 -mz_00004 76.03942694 0.00012294 [L-Aspartic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB00191 -mz_00004 76.03942694 0.00012294 [Ethyl nitrite] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB31239 -mz_00004 76.03942694 0.00012294 [Glycine] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB00123 -mz_00004 76.03942694 0.00012294 [Acetohydroxamic Acid] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB14691 -mz_00004 76.03942694 0.00012294 [Iminodiacetic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB11753 -mz_00005 76.07584477 0.00015477 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB12136 -mz_00005 76.07584477 0.00015477 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB00925 -mz_00005 76.07584477 0.00015677 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31652 -mz_00005 76.07584477 0.00015677 [UNKNOWN] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB62143 -mz_00005 76.07584477 0.00015677 [Methyloxirane] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31558 -mz_00006 76.07593168 0.00024168 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB12136 -mz_00006 76.07593168 0.00024168 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB00925 -mz_00006 76.07593168 0.00024368 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31652 -mz_00006 76.07593168 0.00024368 [UNKNOWN] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB62143 -mz_00006 76.07593168 0.00024368 [Methyloxirane] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31558 diff -r 6d0a0f8f672a -r a3744fb3605c test-data/out_test03.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out_test03.txt Fri Nov 25 05:05:54 2016 -0500 @@ -0,0 +1,31 @@ +ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID +mz_00001 175.01 0.000125 [Hydroxidodioxidosulfidosulfate] 113.94453531 H2O3S2 [M+IsoProp+H] 175.009875 HMDB60293 +mz_00001 175.01 0.000676 [Mesna] 141.975835438 C2H6O3S2 [M+CH3OH+H] 175.009324 HMDB03745 +mz_00001 175.01 0.000895 [Silicic acid] 95.987885149 H4O4Si [M+DMSO+H] 175.009105 HMDB31436 +mz_00001 175.01 0.000914 [De-O-methylsterigmatocystin] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB33657 +mz_00001 175.01 0.000914 [Aurantricholide B] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB35230 +mz_00002 238.19 0.000875 [Alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB04043 +mz_00002 238.19 0.000875 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB36086 +mz_00002 238.19 0.000875 [Eucalyptol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB04472 +mz_00002 238.19 0.000875 [Geraniol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB05812 +mz_00002 238.19 0.000875 [trans-(-)-p-Menth-1-en-3-ol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB35861 +mz_00003 420.16 0.000683 [N-Desmethyl-O-hydroxy rosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB60836 +mz_00003 420.16 0.000683 [N-Desmethyl-p-hydroxyrosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB60838 +mz_00003 420.16 0.001237 [Benzyl glycinate 4-methylbenzenesulfonate salt] 337.098393413 C16H19NO5S [M+2ACN+H] 420.158763 HMDB33374 +mz_00003 420.16 0.001268 [Glutarylglycine] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB00590 +mz_00003 420.16 0.001268 [N-Acetylglutamic acid] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB01138 +mz_00004 780.32 0.001444 [Niazicinin A] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB31947 +mz_00004 780.32 0.005702 [Mulberrofuran T] 716.298533006 C44H44O9 [M+ACN+Na] 780.314298 HMDB35940 +mz_00004 780.32 0.007526 [2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB33906 +mz_00004 780.32 0.007526 [trans-Grandmarin isovalerate] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB39032 +mz_00004 780.32 0.007526 [(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB32731 +mz_00005 956.25 0.005681 [Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB35451 +mz_00005 956.25 0.005681 [Petanin] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB38095 +mz_00005 956.25 0.008359 [Kaempferide 3-rhamnoside] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB40803 +mz_00005 956.25 0.008359 [Glycitin] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB02219 +mz_00005 956.25 0.008359 [Calycosin 7-galactoside] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB38821 +mz_00006 1100.45 0.001166 [NPC] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB60499 +mz_00006 1100.45 0.004946 [Cellulose triacetate] 536.210967144 C30H34Cl2N4O [2M+3H2O+2H] 1100.445054 HMDB32198 +mz_00006 1100.45 0.014838 [Lewis X trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB06568 +mz_00006 1100.45 0.014838 [O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB02060 +mz_00006 1100.45 0.014838 [Lewis a trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB06582 diff -r 6d0a0f8f672a -r a3744fb3605c test-data/out_test03.xlsx --- a/test-data/out_test03.xlsx Wed Nov 23 09:31:50 2016 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,31 +0,0 @@ -ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID -mz_00001 175.01 0.000125 [Hydroxidodioxidosulfidosulfate] 113.94453531 H2O3S2 [M+IsoProp+H] 175.009875 HMDB60293 -mz_00001 175.01 0.000676 [Mesna] 141.975835438 C2H6O3S2 [M+CH3OH+H] 175.009324 HMDB03745 -mz_00001 175.01 0.000895 [Silicic acid] 95.987885149 H4O4Si [M+DMSO+H] 175.009105 HMDB31436 -mz_00001 175.01 0.000914 [De-O-methylsterigmatocystin] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB33657 -mz_00001 175.01 0.000914 [Aurantricholide B] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB35230 -mz_00002 238.19 0.000875 [Alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB04043 -mz_00002 238.19 0.000875 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB36086 -mz_00002 238.19 0.000875 [Eucalyptol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB04472 -mz_00002 238.19 0.000875 [Geraniol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB05812 -mz_00002 238.19 0.000875 [trans-(-)-p-Menth-1-en-3-ol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB35861 -mz_00003 420.16 0.000683 [N-Desmethyl-O-hydroxy rosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB60836 -mz_00003 420.16 0.000683 [N-Desmethyl-p-hydroxyrosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB60838 -mz_00003 420.16 0.001237 [Benzyl glycinate 4-methylbenzenesulfonate salt] 337.098393413 C16H19NO5S [M+2ACN+H] 420.158763 HMDB33374 -mz_00003 420.16 0.001268 [Glutarylglycine] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB00590 -mz_00003 420.16 0.001268 [N-Acetylglutamic acid] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB01138 -mz_00004 780.32 0.001444 [Niazicinin A] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB31947 -mz_00004 780.32 0.005702 [Mulberrofuran T] 716.298533006 C44H44O9 [M+ACN+Na] 780.314298 HMDB35940 -mz_00004 780.32 0.007526 [2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB33906 -mz_00004 780.32 0.007526 [trans-Grandmarin isovalerate] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB39032 -mz_00004 780.32 0.007526 [(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB32731 -mz_00005 956.25 0.005681 [Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB35451 -mz_00005 956.25 0.005681 [Petanin] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB38095 -mz_00005 956.25 0.008359 [Kaempferide 3-rhamnoside] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB40803 -mz_00005 956.25 0.008359 [Glycitin] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB02219 -mz_00005 956.25 0.008359 [Calycosin 7-galactoside] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB38821 -mz_00006 1100.45 0.001166 [NPC] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB60499 -mz_00006 1100.45 0.004946 [Cellulose triacetate] 536.210967144 C30H34Cl2N4O [2M+3H2O+2H] 1100.445054 HMDB32198 -mz_00006 1100.45 0.014838 [Lewis X trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB06568 -mz_00006 1100.45 0.014838 [O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB02060 -mz_00006 1100.45 0.014838 [Lewis a trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB06582 diff -r 6d0a0f8f672a -r a3744fb3605c wsdl_hmdb.xml --- a/wsdl_hmdb.xml Wed Nov 23 09:31:50 2016 -0500 +++ b/wsdl_hmdb.xml Fri Nov 25 05:05:54 2016 -0500 @@ -78,7 +78,7 @@ input_type['choice'] == "YES" - + input_type['choice'] == "YES" @@ -87,7 +87,7 @@ input_type['choice'] == "NO" - + input_type['choice'] == "NO" @@ -105,7 +105,7 @@ - + @@ -119,7 +119,7 @@ - + @@ -130,7 +130,7 @@ - + @@ -251,7 +251,7 @@ | | HMDB_TABULAR.tabular: for linking with others modules. | - | HMDB_XLSX.xlsx: an excel-like output permitting manual annotation cleaning. + | HMDB_XLS.txt: an excel-like output permitting manual annotation cleaning. | ---------------------------------------------------