info:bmrb.metabolomics/bmse000392
type: datablock
references: doi:10.13018/BMSE000392
title: Acrylamide
datablock name: bmse000392
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doi:10.13018/BMSE000392
label: info:doi/10.13018/BMSE000392

1,5,bmse000392
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bmse000392,1
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chem comp.entry id: bmse000392
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chem comp.bmrb code: bmse000392
chem comp.formula: C3 H5 N O
chem comp.formula mono iso wt 13c: 74.04718
chem comp.formula mono iso wt 13c 15n: 75.04421
chem comp.formula mono iso wt 15n: 72.03415
chem comp.formula mono iso wt nat: 71.03711
chem comp.formula weight: 71.0779
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chem comp.inchi code: InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
chem comp.name: Acrylamide
chem comp.paramagnetic: no
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1,1,bmse000392
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1,bmse000392,Propeneamide,abbreviation
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1,bmse000392,Amresco Acryl-40,abbreviation
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1,bmse000392,Acrylagel,abbreviation
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1,bmse000392,Propenoic acid amide,abbreviation
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1,bmse000392,Amid kyseliny akrylove [Czech],abbreviation
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1,bmse000392,Vinyl amide,abbreviation
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1,bmse000392,Acrylic amide,abbreviation
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1,bmse000392,prop-2-enamide,abbreviation
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1,bmse000392,Acrylamide,abbreviation
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1,bmse000392,Acrylamide solution,abbreviation
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1,bmse000392,Ethylene Carboxamide,abbreviation
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1,bmse000392,Acrylamide [UN2074] [Poison],abbreviation
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1,bmse000392,Acrylamide solution (50% or less),abbreviation
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1,bmse000392,ethylenecarboxamide,abbreviation
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1,bmse000392,2-Propeneamide,abbreviation
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citation.title: Database resources of the National Center for Biotechnology Information.
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6,1H 13C HSQC
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6,1H 13C HSQC.png
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7,1H 13C HMBC
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7,1H 13C HMBC.png
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bmse000392,1
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experiment list.entry id: bmse000392
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bmse000392,1
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nmr spectrometer.entry id: bmse000392
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nmr spectrometer.field strength: 500
nmr spectrometer.manufacturer: Bruker
nmr spectrometer.model: DMX
nmr spectrometer.sf category: NMR_spectrometer
nmr spectrometer.sf framecode: Bruker_DMX_500

bmse000392,1
type: release
of datablock: info:bmrb.metabolomics/bmse000392
reference to entry: entry
release.entry id: bmse000392
release.release number: 1
release.author: BMRB
release.date: 2008-01-28Z
release.detail: Original spectra from MMC
release.submission date: 2008-01-28Z
release.type: original

bmse000392,2
type: release
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reference to entry: entry
release.entry id: bmse000392
release.release number: 2
release.author: BMRB
release.date: 2008-02-27Z
release.detail: Fixed mismatch between software ids and framecodes
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release.type: update

bmse000392,3
type: release
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reference to entry: entry
release.entry id: bmse000392
release.release number: 3
release.author: Author
release.date: 2008-04-07Z
release.detail: Assignments, 13C transition lists, 1H transition lists by Francisca Jofre
release.submission date: 2008-01-28Z
release.type: update

bmse000392,4
type: release
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reference to entry: entry
release.entry id: bmse000392
release.release number: 4
release.author: BMRB
release.date: 2008-07-08Z
release.detail: fixed misplaced 2D coordinates
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release.type: update

bmse000392,5
type: release
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reference to entry: entry
release.entry id: bmse000392
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release.author: BMRB
release.date: 2008-10-20Z
release.detail: Fixed IUPAC erroneous IUPAC names
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release.type: update

bmse000392,6
type: release
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reference to entry: entry
release.entry id: bmse000392
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release.author: BMRB
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release.detail: Added assembly and entity information
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release.type: update

bmse000392,7
type: release
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release.entry id: bmse000392
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release.author: BMRB
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bmse000392,8
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release.entry id: bmse000392
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release.author: BMRB
release.date: 2008-11-02Z
release.detail: Altered tag names due to dictionary update
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bmse000392,9
type: release
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reference to entry: entry
release.entry id: bmse000392
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release.author: BMRB
release.date: 2009-07-19Z
release.detail: Updated the InChI string to match PubChem
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release.type: update

bmse000392,10
type: release
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reference to entry: entry
release.entry id: bmse000392
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release.author: BMRB
release.date: 2010-11-10Z
release.detail: Reset sweep widths to those found in parameter files
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bmse000392,11
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release.entry id: bmse000392
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release.author: BMRB
release.date: 2011-01-30Z
release.detail: Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C
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release.type: update

bmse000392,12
type: release
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reference to entry: entry
release.entry id: bmse000392
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release.author: BMRB
release.date: 2011-03-03Z
release.detail: Fixed peak list ID issue
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release.type: update

bmse000392,13
type: release
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reference to entry: entry
release.entry id: bmse000392
release.release number: 13
release.author: BMRB
release.date: 2011-04-03Z
release.detail: Added Provenance tag to chem_comp
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release.type: update

bmse000392,14
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reference to entry: entry
release.entry id: bmse000392
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release.author: BMRB
release.date: 2011-04-10Z
release.detail: Moved Dept 135 phase val info from _Peak_general_char to _Peak_char
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release.type: update

bmse000392,15
type: release
of datablock: info:bmrb.metabolomics/bmse000392
reference to entry: entry
release.entry id: bmse000392
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release.author: BMRB
release.date: 2011-09-08Z
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release.type: update

bmse000392,16
type: release
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release.author: BMRB
release.date: 2011-09-20Z
release.detail: Standardized Experiment_file data paths
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release.type: update

bmse000392,17
type: release
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reference to entry: entry
release.entry id: bmse000392
release.release number: 17
release.author: BMRB
release.date: 2011-09-20Z
release.detail: Added base dir to data file path
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release.type: update

bmse000392,18
type: release
of datablock: info:bmrb.metabolomics/bmse000392
reference to entry: entry
release.entry id: bmse000392
release.release number: 18
release.author: BMRB
release.date: 2011-12-13Z
release.detail: Set Assembly.Name to match Chem_comp.name
release.submission date: 2008-01-28Z
release.type: update

bmse000392,19
type: release
of datablock: info:bmrb.metabolomics/bmse000392
reference to entry: entry
release.entry id: bmse000392
release.release number: 19
release.author: BMRB
release.date: 2012-09-12Z
release.detail: Added PubChem SID 85165185 to database loop
release.submission date: 2008-01-28Z
release.type: update

bmse000392,20
type: release
of datablock: info:bmrb.metabolomics/bmse000392
reference to entry: entry
release.entry id: bmse000392
release.release number: 20
release.author: BMRB
release.date: 2012-10-16Z
release.detail: Set all _Chem_comp_SMILES Types to lower case
release.submission date: 2008-01-28Z
release.type: update

bmse000392,21
type: release
of datablock: info:bmrb.metabolomics/bmse000392
reference to entry: entry
release.entry id: bmse000392
release.release number: 21
release.author: BMRB
release.date: 2017-10-11Z
release.detail: Remediated Experiment_file loop if present and standardized mol and png file tags.
release.submission date: 2017-10-11Z
release.type: update

bmse000392,22
type: release
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reference to entry: entry
release.entry id: bmse000392
release.release number: 22
release.author: BMRB
release.date: 2017-12-18Z
release.detail: InChI numbering updated according to ALATIS
release.submission date: 2017-10-11Z
release.type: update

bmse000392,1
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bmse000392,1,1
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sample component.concentration val: 100
sample component.concentration val units: mM
sample component.entity id: 1
sample component.entity label: Acrylamide
sample component.isotopic labeling: natural abundance
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sample component.type: Solute
sample component.vendor: sigma
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bmse000392,1
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bmse000392,1,pH
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bmse000392,1,temperature
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sample condition variable.val units: K

bmse000392,1
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bmse000392,2
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bmse000392,3
type: software
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bmse000392,4
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software.entry id: bmse000392
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H,bmse000392,1,1,Full H
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C,bmse000392,2,2,Full C
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C,bmse000392,3,3,Full C
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C,bmse000392,4,4,Full C
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H,bmse000392,5,5,Full H
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C,bmse000392,6,5,Full C
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bmse000392,1,1
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bmse000392,2,1
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bmse000392,3,1
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bmse000392,4,1
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bmse000392,5,1
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bmse000392,6,1
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bmse000392,7,1
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bmse000392,8,1
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bmse000392,9,1
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bmse000392,10,1
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bmse000392,11,1
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bmse000392,12,1
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bmse000392,13,2
type: spectral transition
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bmse000392,14,2
type: spectral transition
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bmse000392,15,2
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bmse000392,1,1,1
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bmse000392,1,1,2
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bmse000392,1,1,3
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spectral transition char.spectral peak list id: 1
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bmse000392,1,1,4
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spectral transition char.entry id: bmse000392
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bmse000392,1,1,5
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bmse000392,1,1,6
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bmse000392,1,1,7
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bmse000392,1,1,8
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bmse000392,1,1,9
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spectral transition char.entry id: bmse000392
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bmse000392,1,1,10
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spectral transition char.spectral transition id: 10
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bmse000392,1,1,11
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spectral transition char.spectral peak list id: 1
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bmse000392,1,1,12
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bmse000392,1,2,1
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spectral transition char.entry id: bmse000392
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 2
spectral transition char.spectral transition id: 1
spectral transition char.chem shift val: 173.679

bmse000392,1,2,2
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition char.entry id: bmse000392
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 2
spectral transition char.spectral transition id: 2
spectral transition char.chem shift val: 132.165

bmse000392,1,2,3
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition char.entry id: bmse000392
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 2
spectral transition char.spectral transition id: 3
spectral transition char.chem shift val: 131.233

bmse000392,16.148,1,1
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 16.148
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 1
spectral transition general char.measurement method: height

bmse000392,16.200,1,2
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 16.200
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 2
spectral transition general char.measurement method: height

bmse000392,53.986,1,3
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 53.986
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 3
spectral transition general char.measurement method: height

bmse000392,64.814,1,4
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 64.814
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 4
spectral transition general char.measurement method: height

bmse000392,85.669,1,5
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 85.669
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 5
spectral transition general char.measurement method: height

bmse000392,87.136,1,6
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 87.136
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 6
spectral transition general char.measurement method: height

bmse000392,40.433,1,7
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 40.433
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 7
spectral transition general char.measurement method: height

bmse000392,35.785,1,8
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 35.785
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 8
spectral transition general char.measurement method: height

bmse000392,72.195,1,9
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 72.195
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 9
spectral transition general char.measurement method: height

bmse000392,70.008,1,10
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 70.008
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 10
spectral transition general char.measurement method: height

bmse000392,75.782,1,11
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 75.782
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 11
spectral transition general char.measurement method: height

bmse000392,71.775,1,12
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 71.775
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 12
spectral transition general char.measurement method: height

bmse000392,6.973,2,1
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 6.973
spectral transition general char.spectral peak list id: 2
spectral transition general char.spectral transition id: 1
spectral transition general char.measurement method: height

bmse000392,48.810,2,2
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 48.810
spectral transition general char.spectral peak list id: 2
spectral transition general char.spectral transition id: 2
spectral transition general char.measurement method: height

bmse000392,102.307,2,3
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse000392
spectral transition general char.entry id: bmse000392
spectral transition general char.intensity val: 102.307
spectral transition general char.spectral peak list id: 2
spectral transition general char.spectral transition id: 3
spectral transition general char.measurement method: height

bmse000392,1,Processing
type: task
of datablock: info:bmrb.metabolomics/bmse000392
task.entry id: bmse000392
task.software id: 1
task.task: Processing

bmse000392,2,Collection
type: task
of datablock: info:bmrb.metabolomics/bmse000392
task.entry id: bmse000392
task.software id: 2
task.task: Collection

bmse000392,2,Processing
type: task
of datablock: info:bmrb.metabolomics/bmse000392
task.entry id: bmse000392
task.software id: 2
task.task: Processing

bmse000392,2,Data analysis
type: task
of datablock: info:bmrb.metabolomics/bmse000392
task.entry id: bmse000392
task.software id: 2
task.task: Data analysis

bmse000392,2,Peak picking
type: task
of datablock: info:bmrb.metabolomics/bmse000392
task.entry id: bmse000392
task.software id: 2
task.task: Peak picking

bmse000392,3,Data analysis
type: task
of datablock: info:bmrb.metabolomics/bmse000392
task.entry id: bmse000392
task.software id: 3
task.task: Data analysis

bmse000392,3,Peak picking
type: task
of datablock: info:bmrb.metabolomics/bmse000392
task.entry id: bmse000392
task.software id: 3
task.task: Peak picking

bmse000392,4,Data analysis
type: task
of datablock: info:bmrb.metabolomics/bmse000392
task.entry id: bmse000392
task.software id: 4
task.task: Data analysis

bmse000392,4,Peak picking
type: task
of datablock: info:bmrb.metabolomics/bmse000392
task.entry id: bmse000392
task.software id: 4
task.task: Peak picking

bmse000392,F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax,1
type: vendor
of datablock: info:bmrb.metabolomics/bmse000392
vendor.entry id: bmse000392
vendor.name: F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax
vendor.software id: 1

bmse000392,Bruker Biospin,2
type: vendor
of datablock: info:bmrb.metabolomics/bmse000392
vendor.entry id: bmse000392
vendor.name: Bruker Biospin
vendor.software id: 2

bmse000392,F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax,3
type: vendor
of datablock: info:bmrb.metabolomics/bmse000392
vendor.entry id: bmse000392
vendor.name: F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax
vendor.software id: 3

bmse000392,Acorn NMR Inc.,4
type: vendor
of datablock: info:bmrb.metabolomics/bmse000392
vendor.entry id: bmse000392
vendor.name: Acorn NMR Inc.
vendor.software id: 4