From 31ea37252a6c22e1f4ff51999f367b4e34932964 Mon Sep 17 00:00:00 2001 From: Joshua Klein Date: Fri, 10 May 2024 11:37:48 -0400 Subject: [PATCH] Add JSON examples --- ...ARPA3_best_tissue_add_info.head.mzlib.json | 21466 ++++++++++++++++ ...IARPA3_best_tissue_add_info.head.mzlib.txt | 80 +- .../SpectraST/fetal_brain_tiny.mzlib.json | 19334 ++++++++++++++ 3 files changed, 40840 insertions(+), 40 deletions(-) create mode 100644 examples/NIST/IARPA3_best_tissue_add_info.head.mzlib.json create mode 100644 examples/SpectraST/fetal_brain_tiny.mzlib.json diff --git a/examples/NIST/IARPA3_best_tissue_add_info.head.mzlib.json b/examples/NIST/IARPA3_best_tissue_add_info.head.mzlib.json new file mode 100644 index 0000000..17547c7 --- /dev/null +++ b/examples/NIST/IARPA3_best_tissue_add_info.head.mzlib.json @@ -0,0 +1,21466 @@ +{ + "analyte_attribute_sets": { + "all": [] + }, + "attributes": [ + { + "accession": "MS:1003186", + "name": "library format version", + "value": "1.0" + }, + { + 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USI", + "value": "mzspec:USI000000:phase1a_sigscidonor_dda_osu/20181210_25individuals_074_sample_18_4ug_de_60s:scan:36984" + }, + { + "accession": "MS:1003299", + "name": "contributing replicate spectrum USI", + "value": "mzspec:USI000000:phase1a_sigscidonor_dda_osu/20181210_25individuals_077_sample_19_4ug_de_60s:scan:29918" + }, + { + "accession": "MS:1003299", + "name": "contributing replicate spectrum USI", + "value": "mzspec:USI000000:phase1a_sigscidonor_dda_osu/20181210_25individuals_102_sample_25_4ug_de_60s:scan:38742" + } + ], + "intensities": [ + 74898.4, + 5420.6, + 9600.7, + 1932.1, + 4358.5, + 3057.8, + 15249.0, + 7785.0, + 19070.1, + 17311.8, + 3810.2, + 9857.0, + 13115.1, + 2843.0, + 3304.1, + 3485.1, + 11694.0, + 5630.2, + 4028.0, + 3499.1, + 31330.2, + 38661.7, + 4351.4, + 70027.3, + 18078.1, + 7528.7, + 3310.7, + 37888.8, + 12564.8, + 2593.6 + ], + "interpretations": { + "1": { + "attributes": [ + { + "accession": "MS:1003079", + "name": "total unassigned intensity fraction", + "value": 0.3926 + }, + { + "accession": "MS:1003080", + "name": "top 20 peak unassigned intensity fraction", + "value": 0.3703 + }, + { + "accession": "MS:1003288", + "name": "number of unassigned peaks", + "value": 16 + }, + { + "accession": "MS:1003289", + "name": "intensity of highest unassigned peak", + "value": 1.0 + }, + { + "accession": "MS:1003290", + "name": "number of unassigned peaks among top 20 peaks", + "value": 9 + }, + { + "accession": "MS:1002354", + "name": "PSM-level q-value", + "value": 0.0044 + } + ], + "id": "1" + } + }, + "mzs": [ + 120.0809, + 121.084, + 129.102, + 130.0859, + 133.0855, + 136.0753, + 143.0812, + 147.1127, + 157.1332, + 175.1188, + 183.1492, + 185.1281, + 191.1174, + 211.1439, + 235.1075, + 256.1652, + 262.1394, + 271.1761, + 288.2026, + 375.2228, + 387.2714, + 502.2989, + 503.3026, + 573.3354, + 574.3374, + 609.326, + 680.3625, + 686.42, + 687.4232, + 757.4567 + ], + "peak_annotations": [ + "?", + "?", + "?", + "?", + "?", + "?", + "b2/-2.1ppm", + "?", + "?", + "y1/-0.9ppm,IR/-0.9ppm", + "?", + "m3:4/-1.9ppm", + "?", + "?", + "?", + "b3/-1.4ppm", + "?", + "y2-NH3/-1.3ppm", + "y2/-1.4ppm", + "?", + "y3/-0.1ppm", + "y4/1.1ppm", + "y4+i/2.9ppm", + "y5/-0.1ppm", + "y5+i/-1.5ppm", + "?", + "?", + "y6/0.7ppm", + "y6+i/1.2ppm", + "y7/0.0ppm" + ] + } + ], + "spectrum_attribute_sets": { + "all": [] + } +} \ No newline at end of file diff --git a/examples/NIST/IARPA3_best_tissue_add_info.head.mzlib.txt b/examples/NIST/IARPA3_best_tissue_add_info.head.mzlib.txt index cc7a5b1..4cb985a 100644 --- a/examples/NIST/IARPA3_best_tissue_add_info.head.mzlib.txt +++ b/examples/NIST/IARPA3_best_tissue_add_info.head.mzlib.txt @@ -636,7 +636,6 @@ MS:1003203|constituent spectrum file=mzspec:USI000000:volunteer_pool/xxx_2018_12 MS:1003061|library spectrum name=AAAQWVR/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=401.2219 [1]MS:1000045|collision energy=21.53 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=29.82 @@ -709,6 +708,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:t_and_e_pool/xxx MS:1000888|stripped peptide sequence=AAAQWVR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=401.2219 [1]MS:1001975|delta m/z=0.4 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAAQWVR @@ -724,7 +724,7 @@ MS:1003079|total unassigned intensity fraction=0.3572 MS:1003080|top 20 peak unassigned intensity fraction=0.264 MS:1003288|number of unassigned peaks=37 MS:1003289|intensity of highest unassigned peak=0.66 -MS:1003290|number of unassigned peaks among top 20 peaks=7/20 +MS:1003290|number of unassigned peaks among top 20 peaks=7 MS:1002354|PSM-level q-value=0.0063 120.0803 48745.9 ? 0.7636 @@ -799,7 +799,6 @@ MS:1002354|PSM-level q-value=0.0063 MS:1003061|library spectrum name=AAATGPSFWLGNETLK/2_1(0,A,Acetyl) MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=852.9332 [1]MS:1000045|collision energy=45.53 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=29.6 @@ -817,6 +816,7 @@ MS:1003059|number of peaks=39 MS:1000888|stripped peptide sequence=AAATGPSFWLGNETLK MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=852.9332 [1]MS:1001975|delta m/z=0.1 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=[Acetyl]-AAATGPSFWLGNETLK @@ -832,7 +832,7 @@ MS:1003079|total unassigned intensity fraction=0.1005 MS:1003080|top 20 peak unassigned intensity fraction=0.0546 MS:1003288|number of unassigned peaks=10 MS:1003289|intensity of highest unassigned peak=0.18 -MS:1003290|number of unassigned peaks among top 20 peaks=2/20 +MS:1003290|number of unassigned peaks among top 20 peaks=2 MS:1002354|PSM-level q-value=0.0029 120.0805 81358.8 IF/-2.3ppm 0.9143 @@ -878,7 +878,6 @@ MS:1002354|PSM-level q-value=0.0029 MS:1003061|library spectrum name=AACTMSVCSSACSDSWR/2_4(0,A,Acetyl)(2,C,CAM)(7,C,CAM)(11,C,CAM) MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=989.3815 [1]MS:1000045|collision energy=50.9 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -896,6 +895,7 @@ MS:1003059|number of peaks=131 MS:1000888|stripped peptide sequence=AACTMSVCSSACSDSWR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=989.3815 [1]MS:1001975|delta m/z=0.7 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=[Acetyl]-AAC[Carbamidomethyl]TMSVC[Carbamidomethyl]SSAC[Carbamidomethyl]SDSWR @@ -911,7 +911,7 @@ MS:1003079|total unassigned intensity fraction=0.2875 MS:1003080|top 20 peak unassigned intensity fraction=0.1677 MS:1003288|number of unassigned peaks=58 MS:1003289|intensity of highest unassigned peak=0.83 -MS:1003290|number of unassigned peaks among top 20 peaks=3/20 +MS:1003290|number of unassigned peaks among top 20 peaks=3 MS:1002354|PSM-level q-value=0.0 101.0711 5848.1 ? 0.7073 @@ -1049,7 +1049,6 @@ MS:1002354|PSM-level q-value=0.0 MS:1003061|library spectrum name=AACTMSVCSSACSDSWR/2_5(0,A,Acetyl)(2,C,CAM)(4,M,Oxidation)(7,C,CAM)(11,C,CAM) MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=997.379 [1]MS:1000045|collision energy=50.57 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -1067,6 +1066,7 @@ MS:1003059|number of peaks=146 MS:1000888|stripped peptide sequence=AACTMSVCSSACSDSWR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=997.379 [1]MS:1001975|delta m/z=1.3 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=[Acetyl]-AAC[Carbamidomethyl]TM[Oxidation]SVC[Carbamidomethyl]SSAC[Carbamidomethyl]SDSWR @@ -1082,7 +1082,7 @@ MS:1003079|total unassigned intensity fraction=0.3852 MS:1003080|top 20 peak unassigned intensity fraction=0.3073 MS:1003288|number of unassigned peaks=80 MS:1003289|intensity of highest unassigned peak=0.44 -MS:1003290|number of unassigned peaks among top 20 peaks=7/20 +MS:1003290|number of unassigned peaks among top 20 peaks=7 MS:1002354|PSM-level q-value=0.0 101.0711 9303.8 ? 0.7429 @@ -1235,7 +1235,6 @@ MS:1002354|PSM-level q-value=0.0 MS:1003061|library spectrum name=AADAEAEVASLNR/3_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=439.5529 [1]MS:1000045|collision energy=22.42 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -1260,6 +1259,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:phase2b_dda/2020 MS:1000888|stripped peptide sequence=AADAEAEVASLNR MS:1000041|charge state=3 +MS:1003208|experimental precursor monoisotopic m/z=439.5529 [1]MS:1001975|delta m/z=-0.2 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AADAEAEVASLNR @@ -1275,7 +1275,7 @@ MS:1003079|total unassigned intensity fraction=0.3656 MS:1003080|top 20 peak unassigned intensity fraction=0.2123 MS:1003288|number of unassigned peaks=59 MS:1003289|intensity of highest unassigned peak=0.4 -MS:1003290|number of unassigned peaks among top 20 peaks=6/20 +MS:1003290|number of unassigned peaks among top 20 peaks=6 MS:1002354|PSM-level q-value=0.0067 120.0803 6984.7 ? 1 @@ -1386,7 +1386,6 @@ MS:1002354|PSM-level q-value=0.0067 MS:1003061|library spectrum name=AADDTWEPFASGK/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=697.8148 [1]MS:1000045|collision energy=37.69 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -1417,6 +1416,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:sigsci_dda/19050 MS:1000888|stripped peptide sequence=AADDTWEPFASGK MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=697.8148 [1]MS:1001975|delta m/z=-0.3 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AADDTWEPFASGK @@ -1432,7 +1432,7 @@ MS:1003079|total unassigned intensity fraction=0.16 MS:1003080|top 20 peak unassigned intensity fraction=0.1118 MS:1003288|number of unassigned peaks=10 MS:1003289|intensity of highest unassigned peak=0.14 -MS:1003290|number of unassigned peaks among top 20 peaks=4/20 +MS:1003290|number of unassigned peaks among top 20 peaks=4 MS:1002354|PSM-level q-value=0.0034 120.0804 27363.8 IF/-3.1ppm 1 @@ -1477,7 +1477,6 @@ MS:1002354|PSM-level q-value=0.0034 MS:1003061|library spectrum name=AADTDGDGQVNYEEFVR/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=943.4136 [1]MS:1000045|collision energy=44.77 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=29.84 @@ -1763,6 +1762,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:volunteer_pool/x MS:1000888|stripped peptide sequence=AADTDGDGQVNYEEFVR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=943.4136 [1]MS:1001975|delta m/z=0.1 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AADTDGDGQVNYEEFVR @@ -1778,7 +1778,7 @@ MS:1003079|total unassigned intensity fraction=0.1019 MS:1003080|top 20 peak unassigned intensity fraction=0.0344 MS:1003288|number of unassigned peaks=10 MS:1003289|intensity of highest unassigned peak=0.28 -MS:1003290|number of unassigned peaks among top 20 peaks=1/20 +MS:1003290|number of unassigned peaks among top 20 peaks=1 MS:1002354|PSM-level q-value=0.0003 101.0707 57063.0 IQ/-2.4ppm 0.4478 @@ -1830,7 +1830,6 @@ MS:1002354|PSM-level q-value=0.0003 MS:1003061|library spectrum name=AAELIANSLATAGDGLIELR/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=999.5469 [1]MS:1000045|collision energy=33.6 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -1854,6 +1853,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:hair_rg_guan/am_ MS:1000888|stripped peptide sequence=AAELIANSLATAGDGLIELR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=999.5469 [1]MS:1001975|delta m/z=3.6 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAELIANSLATAGDGLIELR @@ -1869,7 +1869,7 @@ MS:1003079|total unassigned intensity fraction=0.1379 MS:1003080|top 20 peak unassigned intensity fraction=0.0 MS:1003288|number of unassigned peaks=46 MS:1003289|intensity of highest unassigned peak=0.19 -MS:1003290|number of unassigned peaks among top 20 peaks=0/20 +MS:1003290|number of unassigned peaks among top 20 peaks=0 MS:1002354|PSM-level q-value=0.0 101.0705 1409.1 ? 0.5 @@ -1985,7 +1985,6 @@ MS:1002354|PSM-level q-value=0.0 MS:1003061|library spectrum name=AAELIANSLATAGDGLIELR/3_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=666.7004 [1]MS:1000045|collision energy=30.57 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -2010,6 +2009,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:phase1a_sigscido MS:1000888|stripped peptide sequence=AAELIANSLATAGDGLIELR MS:1000041|charge state=3 +MS:1003208|experimental precursor monoisotopic m/z=666.7004 [1]MS:1001975|delta m/z=3.8 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAELIANSLATAGDGLIELR @@ -2025,7 +2025,7 @@ MS:1003079|total unassigned intensity fraction=0.3395 MS:1003080|top 20 peak unassigned intensity fraction=0.1493 MS:1003288|number of unassigned peaks=87 MS:1003289|intensity of highest unassigned peak=0.34 -MS:1003290|number of unassigned peaks among top 20 peaks=4/20 +MS:1003290|number of unassigned peaks among top 20 peaks=4 MS:1002354|PSM-level q-value=0.0004 101.0712 978.4 ? 0.7143 @@ -2181,7 +2181,6 @@ MS:1002354|PSM-level q-value=0.0004 MS:1003061|library spectrum name=AAELLAWADEQAR/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=722.365 [1]MS:1000045|collision energy=39.01 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -2202,6 +2201,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:phase3_te_set3/d MS:1000888|stripped peptide sequence=AAELLAWADEQAR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=722.365 [1]MS:1001975|delta m/z=1.0 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAELLAWADEQAR @@ -2217,7 +2217,7 @@ MS:1003079|total unassigned intensity fraction=0.2499 MS:1003080|top 20 peak unassigned intensity fraction=0.226 MS:1003288|number of unassigned peaks=12 MS:1003289|intensity of highest unassigned peak=0.36 -MS:1003290|number of unassigned peaks among top 20 peaks=7/20 +MS:1003290|number of unassigned peaks among top 20 peaks=7 MS:1002354|PSM-level q-value=0.0014 120.0799 9594.3 ? 1 @@ -2254,7 +2254,6 @@ MS:1002354|PSM-level q-value=0.0014 MS:1003061|library spectrum name=AAFDDAIAELDTLSEESYK/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=1044.4864 [1]MS:1000045|collision energy=51.71 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -2282,6 +2281,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:phase1a_sigscido MS:1000888|stripped peptide sequence=AAFDDAIAELDTLSEESYK MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=1044.4864 [1]MS:1001975|delta m/z=-0.3 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAFDDAIAELDTLSEESYK @@ -2297,7 +2297,7 @@ MS:1003079|total unassigned intensity fraction=0.2477 MS:1003080|top 20 peak unassigned intensity fraction=0.1597 MS:1003288|number of unassigned peaks=27 MS:1003289|intensity of highest unassigned peak=0.4 -MS:1003290|number of unassigned peaks among top 20 peaks=4/20 +MS:1003290|number of unassigned peaks among top 20 peaks=4 MS:1002354|PSM-level q-value=0.0008 101.0705 1863.3 ? 0.4 @@ -2369,7 +2369,6 @@ MS:1002354|PSM-level q-value=0.0008 MS:1003061|library spectrum name=AAFDDAIAELDTLSEESYK/3_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=696.66 [1]MS:1000045|collision energy=32.65 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -2397,6 +2396,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:phase1a_sigscido MS:1000888|stripped peptide sequence=AAFDDAIAELDTLSEESYK MS:1000041|charge state=3 +MS:1003208|experimental precursor monoisotopic m/z=696.66 [1]MS:1001975|delta m/z=1.0 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAFDDAIAELDTLSEESYK @@ -2412,7 +2412,7 @@ MS:1003079|total unassigned intensity fraction=0.3132 MS:1003080|top 20 peak unassigned intensity fraction=0.1339 MS:1003288|number of unassigned peaks=49 MS:1003289|intensity of highest unassigned peak=0.27 -MS:1003290|number of unassigned peaks among top 20 peaks=4/20 +MS:1003290|number of unassigned peaks among top 20 peaks=4 MS:1002354|PSM-level q-value=0.0004 101.0717 2337.2 ? 0.6 @@ -2509,7 +2509,6 @@ MS:1002354|PSM-level q-value=0.0004 MS:1003061|library spectrum name=AAFGGSGGR/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=390.1934 [1]MS:1000045|collision energy=23.0 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=29.94 @@ -2736,6 +2735,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:skin_samples_fro MS:1000888|stripped peptide sequence=AAFGGSGGR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=390.1934 [1]MS:1001975|delta m/z=-0.2 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAFGGSGGR @@ -2751,7 +2751,7 @@ MS:1003079|total unassigned intensity fraction=0.1452 MS:1003080|top 20 peak unassigned intensity fraction=0.0852 MS:1003288|number of unassigned peaks=37 MS:1003289|intensity of highest unassigned peak=0.12 -MS:1003290|number of unassigned peaks among top 20 peaks=4/20 +MS:1003290|number of unassigned peaks among top 20 peaks=4 MS:1002354|PSM-level q-value=0.0051 112.0868 15939.6 IR/-1.1ppm 0.4306 @@ -2845,7 +2845,6 @@ MS:1002354|PSM-level q-value=0.0051 MS:1003061|library spectrum name=AAFQLGSPWR/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=566.7985 [1]MS:1000045|collision energy=30.29 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=29.81 @@ -2884,6 +2883,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:t_and_e_pool/xxx MS:1000888|stripped peptide sequence=AAFQLGSPWR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=566.7985 [1]MS:1001975|delta m/z=1.2 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAFQLGSPWR @@ -2899,7 +2899,7 @@ MS:1003079|total unassigned intensity fraction=0.2454 MS:1003080|top 20 peak unassigned intensity fraction=0.1908 MS:1003288|number of unassigned peaks=20 MS:1003289|intensity of highest unassigned peak=0.37 -MS:1003290|number of unassigned peaks among top 20 peaks=6/20 +MS:1003290|number of unassigned peaks among top 20 peaks=6 MS:1002354|PSM-level q-value=0.0036 120.0808 185488.6 IF/0.2ppm 1 @@ -2952,7 +2952,6 @@ MS:1002354|PSM-level q-value=0.0036 MS:1003061|library spectrum name=AAFTECCQAADK/2_2(5,C,CAM)(6,C,CAM) MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=686.287 [1]MS:1000045|collision energy=34.13 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=29.93 @@ -3291,6 +3290,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:skin_samples_fro MS:1000888|stripped peptide sequence=AAFTECCQAADK MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=686.287 [1]MS:1001975|delta m/z=-0.9 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAFTEC[Carbamidomethyl]C[Carbamidomethyl]QAADK @@ -3306,7 +3306,7 @@ MS:1003079|total unassigned intensity fraction=0.1553 MS:1003080|top 20 peak unassigned intensity fraction=0.1274 MS:1003288|number of unassigned peaks=10 MS:1003289|intensity of highest unassigned peak=0.13 -MS:1003290|number of unassigned peaks among top 20 peaks=5/20 +MS:1003290|number of unassigned peaks among top 20 peaks=5 MS:1002354|PSM-level q-value=0.0008 120.0809 3070256.2 IF/1.0ppm 0.9938 @@ -3346,7 +3346,6 @@ MS:1002354|PSM-level q-value=0.0008 MS:1003061|library spectrum name=AAGCDFTNVVK/2_1(3,C,CAM) MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=591.2846 [1]MS:1000045|collision energy=31.67 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -3370,6 +3369,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:naoh_plus_sds_me MS:1000888|stripped peptide sequence=AAGCDFTNVVK MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=591.2846 [1]MS:1001975|delta m/z=1.9 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAGC[Carbamidomethyl]DFTNVVK @@ -3385,7 +3385,7 @@ MS:1003079|total unassigned intensity fraction=0.3628 MS:1003080|top 20 peak unassigned intensity fraction=0.1566 MS:1003288|number of unassigned peaks=70 MS:1003289|intensity of highest unassigned peak=0.43 -MS:1003290|number of unassigned peaks among top 20 peaks=4/20 +MS:1003290|number of unassigned peaks among top 20 peaks=4 MS:1002354|PSM-level q-value=0.0 101.0709 4033.7 ? 1 @@ -3507,7 +3507,6 @@ MS:1002354|PSM-level q-value=0.0 MS:1003061|library spectrum name=AAGTLYTYPENWR/2_1(0,A,Acetyl) MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=792.3781 [1]MS:1000045|collision energy=39.41 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -3525,6 +3524,7 @@ MS:1003059|number of peaks=25 MS:1000888|stripped peptide sequence=AAGTLYTYPENWR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=792.3781 [1]MS:1001975|delta m/z=-0.4 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=[Acetyl]-AAGTLYTYPENWR @@ -3540,7 +3540,7 @@ MS:1003079|total unassigned intensity fraction=0.1283 MS:1003080|top 20 peak unassigned intensity fraction=0.1008 MS:1003288|number of unassigned peaks=7 MS:1003289|intensity of highest unassigned peak=0.29 -MS:1003290|number of unassigned peaks among top 20 peaks=3/20 +MS:1003290|number of unassigned peaks among top 20 peaks=3 MS:1002354|PSM-level q-value=0.0026 120.0804 58795.7 ? 0.8889 @@ -3572,7 +3572,6 @@ MS:1002354|PSM-level q-value=0.0026 MS:1003061|library spectrum name=AAGVNVEPFWPGLFAK/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=851.9512 [1]MS:1000045|collision energy=42.59 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=29.71 @@ -3604,6 +3603,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:volunteer_pool/x MS:1000888|stripped peptide sequence=AAGVNVEPFWPGLFAK MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=851.9512 [1]MS:1001975|delta m/z=-0.3 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AAGVNVEPFWPGLFAK @@ -3619,7 +3619,7 @@ MS:1003079|total unassigned intensity fraction=0.2016 MS:1003080|top 20 peak unassigned intensity fraction=0.1703 MS:1003288|number of unassigned peaks=30 MS:1003289|intensity of highest unassigned peak=0.26 -MS:1003290|number of unassigned peaks among top 20 peaks=5/20 +MS:1003290|number of unassigned peaks among top 20 peaks=5 MS:1002354|PSM-level q-value=0.0012 101.0706 2385.2 ? 0.5714 @@ -3715,7 +3715,6 @@ MS:1002354|PSM-level q-value=0.0012 MS:1003061|library spectrum name=AAIYGGVEGGGTR/2_1(0,A,Acetyl) MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=625.3122 [1]MS:1000045|collision energy=33.66 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=29.89 @@ -3733,6 +3732,7 @@ MS:1003059|number of peaks=35 MS:1000888|stripped peptide sequence=AAIYGGVEGGGTR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=625.3122 [1]MS:1001975|delta m/z=-0.3 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=[Acetyl]-AAIYGGVEGGGTR @@ -3748,7 +3748,7 @@ MS:1003079|total unassigned intensity fraction=0.2159 MS:1003080|top 20 peak unassigned intensity fraction=0.1944 MS:1003288|number of unassigned peaks=13 MS:1003289|intensity of highest unassigned peak=0.41 -MS:1003290|number of unassigned peaks among top 20 peaks=8/20 +MS:1003290|number of unassigned peaks among top 20 peaks=8 MS:1002354|PSM-level q-value=0.0043 120.0806 19050.1 ? 0.8947 @@ -3790,7 +3790,6 @@ MS:1002354|PSM-level q-value=0.0043 MS:1003061|library spectrum name=AALADVLR/2_0 MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum -MS:1003208|experimental precursor monoisotopic m/z=414.7505 [1]MS:1000045|collision energy=23.28 [1]UO:0000000|unit=UO:0000266|electronvolt [2]MS:1000138|normalized collision energy=30.0 @@ -3819,6 +3818,7 @@ MS:1003299|contributing replicate spectrum USI=mzspec:USI000000:phase1a_sigscido MS:1000888|stripped peptide sequence=AALADVLR MS:1000041|charge state=2 +MS:1003208|experimental precursor monoisotopic m/z=414.7505 [1]MS:1001975|delta m/z=-0.3 [1]UO:0000000|unit=UO:0000169|parts per million MS:1003169|proforma peptidoform sequence=AALADVLR @@ -3834,7 +3834,7 @@ MS:1003079|total unassigned intensity fraction=0.3926 MS:1003080|top 20 peak unassigned intensity fraction=0.3703 MS:1003288|number of unassigned peaks=16 MS:1003289|intensity of highest unassigned peak=1.0 -MS:1003290|number of unassigned peaks among top 20 peaks=9/20 +MS:1003290|number of unassigned peaks among top 20 peaks=9 MS:1002354|PSM-level q-value=0.0044 120.0809 74898.4 ? 1 diff --git a/examples/SpectraST/fetal_brain_tiny.mzlib.json b/examples/SpectraST/fetal_brain_tiny.mzlib.json new file mode 100644 index 0000000..513f29d --- /dev/null +++ b/examples/SpectraST/fetal_brain_tiny.mzlib.json @@ -0,0 +1,19334 @@ +{ + "analyte_attribute_sets": { + "HUMAN_TRYPTIC": [ + { + "accession": "MS:1001467", + "name": "taxonomy: NCBI TaxID", + "value": "Homo sapiens", + "value_accession": "NCBITaxon:9606" + }, + { + "accession": "MS:1001468", + "name": "taxonomy: common name", + "value": "Human" + }, + { + "accession": "MS:1001469", + "name": "taxonomy: scientific name", + "value": "Homo sapiens" + }, + { + "accession": "MS:1001045", + "name": "cleavage agent name", + "value": "Trypsin", + "value_accession": "MS:1001251" + }, + { + "accession": "MS:1003048", + "name": "number of enzymatic 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