Mercurial > repos > recetox > mzspeclib_validate
view test-data/sample.txt @ 0:884e26ef99ce draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/main/tools/mzspeclib commit 6707579ea4c2d22b625b85c30e5b9705ae142b20
| author | recetox |
|---|---|
| date | Mon, 30 Jun 2025 08:11:44 +0000 |
| parents | |
| children |
line wrap: on
line source
<mzSpecLib> MS:1003186|library format version=1.0 MS:1003188|library name=dataset_37ac08b5-2367-4c10-9dc7-7750885ff733.dat <AttributeSet Spectrum=all> <AttributeSet Analyte=all> <AttributeSet Interpretation=all> <Spectrum=1> MS:1003061|library spectrum name=Hydrogen MS:1003059|number of peaks=2 [1]MS:1003275|other attribute name=CASNO [1]MS:1003276|other attribute value=1333740 [2]MS:1003275|other attribute name=ID [2]MS:1003276|other attribute value=1 [3]MS:1003275|other attribute name=COMMENT [3]MS:1003276|other attribute value=NIST MS# 245692, Seq# M1 <Analyte=1> MS:1000866|molecular formula=H2 MS:1003243|adduct ion mass=2 <Peaks> 1.0 20.98 ? 2.0 999.0 ? <Spectrum=2> MS:1003061|library spectrum name=Deuterium MS:1003059|number of peaks=2 [1]MS:1003275|other attribute name=CASNO [1]MS:1003276|other attribute value=7782390 [2]MS:1003275|other attribute name=ID [2]MS:1003276|other attribute value=2 [3]MS:1003275|other attribute name=COMMENT [3]MS:1003276|other attribute value=NIST MS# 61316, Seq# M2 <Analyte=1> MS:1000866|molecular formula=D2 MS:1003243|adduct ion mass=4 <Peaks> 2.0 14.99 ? 4.0 999.0 ? <Spectrum=3> MS:1003061|library spectrum name=Methane MS:1003059|number of peaks=6 [1]MS:1003275|other attribute name=CASNO [1]MS:1003276|other attribute value=74828 [2]MS:1003275|other attribute name=ID [2]MS:1003276|other attribute value=3 [3]MS:1003275|other attribute name=COMMENT [3]MS:1003276|other attribute value=Any=100 ; NIST MS# 61313, Seq# M64 <Analyte=1> MS:1000866|molecular formula=CH4 MS:1003243|adduct ion mass=16 <Peaks> 12.0 37.97 ? 13.0 105.9 ? 14.0 203.82 ? 15.0 886.2 ? 16.0 999.0 ? 17.0 15.99 ? <Spectrum=4> MS:1003061|library spectrum name=Methane MS:1003059|number of peaks=6 [1]MS:1003275|other attribute name=CASNO [1]MS:1003276|other attribute value=74828 [2]MS:1003275|other attribute name=ID [2]MS:1003276|other attribute value=4 [3]MS:1003275|other attribute name=COMMENT [3]MS:1003276|other attribute value=Any=100 ; NIST MS# 18807, Seq# R26 <Analyte=1> MS:1000866|molecular formula=CH4 MS:1003243|adduct ion mass=16 <Peaks> 12.0 25.98 ? 13.0 85.92 ? 14.0 170.85 ? 15.0 855.23 ? 16.0 999.0 ? 17.0 10.99 ? <Spectrum=5> MS:1003061|library spectrum name=Methane MS:1003059|number of peaks=6 [1]MS:1003275|other attribute name=CASNO [1]MS:1003276|other attribute value=74828 [2]MS:1003275|other attribute name=ID [2]MS:1003276|other attribute value=5 [3]MS:1003275|other attribute name=COMMENT [3]MS:1003276|other attribute value=Any=100 ; NIST MS# 18809, Seq# R27 <Analyte=1> MS:1000866|molecular formula=CH4 MS:1003243|adduct ion mass=16 <Peaks> 12.0 7.99 ? 13.0 28.97 ? 14.0 74.93 ? 15.0 753.32 ? 16.0 999.0 ? 17.0 11.99 ? <Spectrum=6> MS:1003061|library spectrum name=Methane MS:1003059|number of peaks=6 [1]MS:1003275|other attribute name=CASNO [1]MS:1003276|other attribute value=74828 [2]MS:1003275|other attribute name=ID [2]MS:1003276|other attribute value=6 [3]MS:1003275|other attribute name=COMMENT [3]MS:1003276|other attribute value=Any=100 ; NIST MS# 423924, Seq# R28 <Analyte=1> MS:1000866|molecular formula=CH4 MS:1003243|adduct ion mass=16 <Peaks> 12.0 25.98 ? 13.0 74.93 ? 14.0 152.86 ? 15.0 829.25 ? 16.0 999.0 ? 17.0 10.99 ?