Mercurial > repos > recetox > mzspeclib_validate
diff 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 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sample.txt Mon Jun 30 08:11:44 2025 +0000 @@ -0,0 +1,118 @@ +<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 ? +