diff test-data/gibbs_sample_annotations.csv @ 0:6a23970e8093 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/gibbs_sample_annotations.csv	Fri May 16 08:01:15 2025 +0000
@@ -0,0 +1,13 @@
+id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,post Gibbs,chi-square pval,peak_id
+C00148,L-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.4969311762342718,0.9997594969319,0.4676549097500501,0.6662337288872859,0.693939393939394,0.06724474889134864,1
+C00763,D-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.4969311762342718,0.5,0.4676549097500501,0.333196999344267,0.30606060606060603,0.06724474889134864,1
+Unknown,Unknown,,,,,,5.0,0.0061376475314563,0.5,0.0646901804998996,0.0005692717684471,0.0,0.06724474889134864,1
+C00079,L-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.4999918763089708,0.9992403518152402,0.4643879471216883,0.666496662619688,0.7070707070707071,0.006774150457306132,4
+C02265,D-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.4999918763089708,0.5,0.4643879471216883,0.3335016752520635,0.29292929292929293,0.006774150457306132,4
+Unknown,Unknown,,,,,,5.0,1.624738205836915e-05,0.5,0.0712241057566232,1.6621282485718676e-06,0.0,0.006774150457306132,4
+C00148,L-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,0.5818181818181818,8.354646050993867e-07,501
+C00763,D-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,0.41414141414141414,8.354646050993867e-07,501
+Unknown,Unknown,,,,,,5.0,0.0234998803773536,,0.0696604323659289,0.0035909197257671,0.00404040404040404,8.354646050993867e-07,501
+C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562424,0.4723531124011579,,0.4661378740328815,0.4957839884884187,0.5585858585858586,0.00020832746789075488,999
+C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562424,0.4723531124011579,,0.4661378740328815,0.4957839884884187,0.43737373737373736,0.00020832746789075488,999
+Unknown,Unknown,,,,,,5.0,0.0552937751976842,,0.0677242519342368,0.0084320230231624,0.00404040404040404,0.00020832746789075488,999