Mercurial > repos > recetox > ipapy2_ms1_annotation
view test-data/gibbs_sample_add_annotations.csv @ 0:7f84a8a5edde draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
| author | recetox |
|---|---|
| date | Fri, 16 May 2025 08:00:41 +0000 |
| parents | |
| children |
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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,,-0.522957559042512,0.4969311762342718,0.9997594969319,0.4676549097500501,0.6662337288872859,0.701010101010101,0.02133956269536478,1 C00763,D-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.4969311762342718,0.5,0.4676549097500501,0.333196999344267,0.298989898989899,0.02133956269536478,1 Unknown,Unknown,,,,,,5.0,0.0061376475314563,0.5,0.0646901804998996,0.0005692717684471,0.0,0.02133956269536478,1 C00079,L-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.4999918763089708,0.9992403518152402,0.4643879471216883,0.666496662619688,0.7131313131313132,0.0018568839314650465,4 C02265,D-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.4999918763089708,0.5,0.4643879471216883,0.3335016752520635,0.2868686868686869,0.0018568839314650465,4 Unknown,Unknown,,,,,,5.0,1.624738205836915e-05,0.5,0.0712241057566232,1.6621282485718676e-06,0.0,0.0018568839314650465,4 C00148,L-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,0.6444444444444445,2.9365298688363727e-19,501 C00763,D-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,0.35454545454545455,2.9365298688363727e-19,501 Unknown,Unknown,,,,,,5.0,0.0234998803773536,,0.0696604323659289,0.0035909197257671,0.00101010101010101,2.9365298688363727e-19,501 C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562424,0.4723531124011579,,0.4661378740328815,0.4957839884884187,0.694949494949495,1.3472618909303086e-34,999 C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562424,0.4723531124011579,,0.4661378740328815,0.4957839884884187,0.30505050505050507,1.3472618909303086e-34,999 Unknown,Unknown,,,,,,5.0,0.0552937751976842,,0.0677242519342368,0.0084320230231624,0.0,1.3472618909303086e-34,999