Mercurial > repos > fgiacomoni > golm_ws_lib_search

diff test-data/output02.tabular @ 2:11779b6402bc draft

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planemo upload for repository https://github.com/workflow4metabolomics/tool-bank-golm-lib_search.git commit a2892b221abe5a68ef271266a36b66894fcf9bde
author fgiacomoni
date Wed, 22 Feb 2017 07:37:36 -0500
parents e3d43b8c987b
children
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--- a/test-data/output02.tabular	Mon Dec 05 08:41:00 2016 -0500
+++ b/test-data/output02.tabular	Wed Feb 22 07:37:36 2017 -0500
@@ -1,9 +1,9 @@
 "Num Spectre"	"Analyte Name"	"Spectrum Name"	"Retention Index"	"RI Discrepancy"	"DotproductDistance"	"EuclideanDistance"	"JaccardDistance"	"HammingDistance"	"s12GowerLegendreDistance"	"Spectrum ID"	"Metabolite ID"	"Analyte ID"
-"1"	"Glucose (1MEOX) (5TMS) BP"	"Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]"	"1899.05493"	"1.054953"	"0.00376573764"	"0.00648652157"	"0.2849162"	"51"	"0.404159725"	"dd5bb721-ce4f-4cec-99ff-de2cb818304d"	"68513255-fc44-4041-bc4b-4fd2fae7541d"	"0a2b3536-2245-4c0e-bdbc-495766eeec67"
-"1"	"Idose (1MEOX) (5TMS) BP"	"Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]"	"1897.25439"	"0.745605469"	"0.0041610254"	"0.007327365"	"0.238709673"	"37"	"0.367506444"	"d00de57d-6fab-49d0-9aee-25e259da9180"	"ab025068-f464-4bc6-9c92-994c29387db2"	"6f4e926f-d7ef-47b6-a52c-91ff88ca567a"
-"1"	"Galactose (1MEOX) (5TMS) BP"	"Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9]"	"1902.42212"	"4.422119"	"0.004838638"	"0.007118009"	"0.31937173"	"61"	"0.428936034"	"c1226b8e-944e-4d32-ae01-8a9d12465d34"	"dd3ea070-54a6-4ea7-b99b-a6e975fdd204"	"1c3ad0aa-ee78-4542-93b3-aa9fdf07add1"
-"1"	"Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP"	"Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]"	"1893.44385"	"4.55619574"	"0.048192542"	"0.02056068"	"0.4473684"	"102"	"0.5224351"	"2b364030-9fa7-4066-b685-52d7946110a6"	"00ce759f-d1f9-492e-89f7-b7400a34c72d"	"da9d76f5-a2af-4fd1-89e1-c8426ad16980"
-"1"	"Glucose, U-13C- (1MEOX) (5TMS) BP"	"Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]"	"1901.63"	"3.63"	"0.0682447553"	"0.027927408"	"0.514285743"	"90"	"0.586345"	"27d4dcdd-d351-4976-8ef9-76a0cc53f631"	"441faccb-2631-4e7d-b6ca-99437265ccb8"	"96441b61-2891-4e81-93dc-d0fc0ad175d4"
-"1"	"Allantoin (5TMS)"	"Allantoin (5TMS) [A188009-ambient-na-6]"	"1896.99829"	"1.001709"	"0.07800486"	"0.02792935"	"0.615"	"123"	"0.6662978"	"063fa226-ed62-4d9f-9d5c-ee52c0974e55"	"a999f0d6-0285-41d9-a6ba-b705987b663c"	"65bb54d2-6bf7-4a53-aa22-8abf71240005"
-"1"	"Erythrose-4-phosphate (1MEOX) (4TMS) MP"	"Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]"	"1895.98438"	"2.01558065"	"0.0896345749"	"0.0207340773"	"0.6666667"	"278"	"0.6522111"	"85927200-53a4-492a-ad57-0a7b1d8a6e85"	"d4f07f67-d45b-43b6-bd4c-d08708d1a7ad"	"2665f816-5c52-45ed-901e-4481cf048257"
-"1"	"Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP"	"Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9]"	"1902.77417"	"4.77417"	"0.111977287"	"0.0264962576"	"0.6551724"	"209"	"0.673893869"	"8bbd7202-8794-4486-8b16-61d8dff4c5bd"	"87e988c4-f26c-4e03-9a40-1b0c0b36ca67"	"163bf790-e995-46a9-8059-446172ddca0f"
+"1"	"Glucose (1MEOX) (5TMS) BP"	"Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]"	"1899.05493"	"1.054953"	"0.003766"	"0.006487"	"0.284916"	"51"	"0.404160"	"dd5bb721-ce4f-4cec-99ff-de2cb818304d"	"68513255-fc44-4041-bc4b-4fd2fae7541d"	"0a2b3536-2245-4c0e-bdbc-495766eeec67"
+"1"	"Idose (1MEOX) (5TMS) BP"	"Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]"	"1897.25439"	"0.745605469"	"0.004161"	"0.007327"	"0.238710"	"37"	"0.367506"	"d00de57d-6fab-49d0-9aee-25e259da9180"	"ab025068-f464-4bc6-9c92-994c29387db2"	"6f4e926f-d7ef-47b6-a52c-91ff88ca567a"
+"1"	"Galactose (1MEOX) (5TMS) BP"	"Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9]"	"1902.42212"	"4.422119"	"0.004839"	"0.007118"	"0.319372"	"61"	"0.428936"	"c1226b8e-944e-4d32-ae01-8a9d12465d34"	"dd3ea070-54a6-4ea7-b99b-a6e975fdd204"	"1c3ad0aa-ee78-4542-93b3-aa9fdf07add1"
+"1"	"Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP"	"Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]"	"1893.44385"	"4.55619574"	"0.048193"	"0.020561"	"0.447368"	"102"	"0.522435"	"2b364030-9fa7-4066-b685-52d7946110a6"	"00ce759f-d1f9-492e-89f7-b7400a34c72d"	"da9d76f5-a2af-4fd1-89e1-c8426ad16980"
+"1"	"Glucose, U-13C- (1MEOX) (5TMS) BP"	"Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]"	"1901.63"	"3.63"	"0.068245"	"0.027927"	"0.514286"	"90"	"0.586345"	"27d4dcdd-d351-4976-8ef9-76a0cc53f631"	"441faccb-2631-4e7d-b6ca-99437265ccb8"	"96441b61-2891-4e81-93dc-d0fc0ad175d4"
+"1"	"Allantoin (5TMS)"	"Allantoin (5TMS) [A188009-ambient-na-6]"	"1896.99829"	"1.001709"	"0.078005"	"0.027929"	"0.615000"	"123"	"0.666298"	"063fa226-ed62-4d9f-9d5c-ee52c0974e55"	"a999f0d6-0285-41d9-a6ba-b705987b663c"	"65bb54d2-6bf7-4a53-aa22-8abf71240005"
+"1"	"Erythrose-4-phosphate (1MEOX) (4TMS) MP"	"Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]"	"1895.98438"	"2.01558065"	"0.089635"	"0.020734"	"0.666667"	"278"	"0.652211"	"85927200-53a4-492a-ad57-0a7b1d8a6e85"	"d4f07f67-d45b-43b6-bd4c-d08708d1a7ad"	"2665f816-5c52-45ed-901e-4481cf048257"
+"1"	"Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP"	"Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9]"	"1902.77417"	"4.77417"	"0.111977"	"0.026496"	"0.655172"	"209"	"0.673894"	"8bbd7202-8794-4486-8b16-61d8dff4c5bd"	"87e988c4-f26c-4e03-9a40-1b0c0b36ca67"	"163bf790-e995-46a9-8059-446172ddca0f"