diff test-data/clean_annotations.csv @ 0:7f84a8a5edde 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/clean_annotations.csv	Fri May 16 08:00:41 2025 +0000
@@ -0,0 +1,13 @@
+id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,peak_id
+C00148,L-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.49693117623427185,0.9997594969319,0.46765490975005014,0.6662337288872859,1
+C00763,D-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.49693117623427185,0.5,0.46765490975005014,0.333196999344267,1
+Unknown,Unknown,,,,,,5.0,0.006137647531456385,0.5,0.06469018049989968,0.0005692717684471807,1
+C00148,L-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,501
+C00763,D-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,501
+Unknown,Unknown,,,,,,5.0,0.02349988037735366,,0.06966043236592895,0.0035909197257671228,501
+C00079,L-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.49999187630897085,0.9992403518152402,0.46438794712168835,0.666496662619688,4
+C02265,D-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.49999187630897085,0.5,0.46438794712168835,0.33350167525206353,4
+Unknown,Unknown,,,,,,5.0,1.624738205836915e-05,0.5,0.07122410575662326,1.6621282485718676e-06,4
+C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562423,0.4723531124011579,,0.46613787403288154,0.49578398848841876,999
+C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562423,0.4723531124011579,,0.46613787403288154,0.49578398848841876,999
+Unknown,Unknown,,,,,,5.0,0.05529377519768423,,0.06772425193423681,0.008432023023162484,999