In [4]:
import sys
sys.path.insert(0,'/global/project/projectdirs/metatlas/anaconda/lib/python2.7/site-packages' )
from metatlas import metatlas_objects as metob
import qgrid
import pandas as pd
%matplotlib notebook
# df = pd.read_csv('/global/homes/b/bpb/notebooks/MetAtlas_Workflow_20151116/five things for metatlas2/201500826_library_qxqct_hilic_pos.txt', sep='\t') #if you are loading the corrected names
# df = pd.read_csv('/global/homes/b/bpb/notebooks/MetAtlas_Workflow_20151116/five things for metatlas2/201500826_library_qxqct_hilic_neg.txt', sep='\t') #if you are loading the corrected names
# df = pd.read_csv('/global/homes/b/bpb/notebooks/atlas_finfo_to_be_loaded/20151130_Atlas_POS_HILIC_LS_Validated (1).csv',sep = ',')
# df = pd.read_csv('/global/homes/b/bpb/notebooks/atlas_finfo_to_be_loaded/20151130_Atlas_NEG_HILIC_LS_Validated.csv',sep = ',')
# df = pd.read_csv('/global/homes/b/bpb/notebooks/atlas_finfo_to_be_loaded/20151130_Atlas_POS_HILIC_LS_ISTDs.csv',sep = ',')
# df = pd.read_csv('/global/homes/b/bpb/notebooks/atlas_finfo_to_be_loaded/20151130_Atlas_NEG_HILIC_LS_ISTDs.csv',sep = ',')
# df = pd.read_csv('/global/homes/b/bpb/notebooks/atlas_finfo_to_be_loaded/HMArkin_Pos_Atlas v3 MCNames (1).txt',sep = '\t')
# df = pd.read_csv('../atlas_finfo_to_be_loaded/20151208_Atlas_POS_HILIC_LS_Validated_RTcorr.csv',sep = ',')
df = pd.read_csv('../atlas_finfo_to_be_loaded/VIOLACEIN ATLAS update 20160126_plant.txt',sep = '\t')
df.columns = [x.lower() for x in df.columns]
qgrid.show_grid(df, precision=5)
# TODO: Make one Atlas.
# TODO: Add column labels for each mzref, rtref, and fragmentation_ref
# TODO: Make template for this
# TODO: Make error checker to ensure Adduct is conforming to specification
# TODO: make error checker to ensure modification is conforming to specification
In [5]:
df
Out[5]:
rt_peak
rt_min
rt_max
name
0
4.30
4.20
4.50
violacein
1
4.80
4.70
4.90
deoxyviolacein
2
4.66
4.60
4.70
deoxyviolacein
3
3.68
3.60
3.75
proviolacein
4
4.05
3.80
4.20
prodeoxyviolacein
5
4.11
4.05
4.20
protodeoxyviolaceinate
6
4.59
4.50
4.62
protodeoxyviolaceinate
7
4.67
4.62
4.80
protodeoxyviolaceinate
8
4.17
4.10
4.22
deoxyviolaceinate
9
4.28
4.22
4.40
deoxyviolaceinate
10
3.88
3.80
4.00
protoviolaceinate
11
3.71
3.64
3.80
violaceinate
12
2.36
2.25
2.50
|D-tryptophan|
13
3.05
2.90
3.20
2-imino-3-(indol-3-yl)propanoate
14
3.60
3.50
3.70
chromopyrrolate
15
3.80
3.70
3.90
chromopyrrolate
16
3.96
3.90
4.00
chromopyrrolate
17
4.18
4.10
4.25
chromopyrrolate
In [5]:
for c in metob.retrieve('Atlas',name='%_LS_%'):
print c.name
# 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranose Cite this Record
20151130_LS_Negative_Hilic_QExactive_Archetypes
In [6]:
# compounds that have the wrong compound name will be listed
# Keep running this until no more compounds are listed
for x in df.index:
if not metob.retrieve('Compounds',name=df.name[x]):
print df.name[x], "is not in database"
In [ ]:
df.to_csv('saveit.tab', sep='\t')
In [10]:
myCompounds = []
rt_min = []
rt_max = []
rt_peak = []
mz = []
mz_tolerance = []
for x in df.index:
c = metob.retrieve('Compounds',name=df.name[x])[0] #currently, all copies of the molecule are returned. The 0 is the most recent one.
#TODO: Consider possible change to make thinkgs like compound should be immutable and not behave this way
myCompounds.append(c)
rt_min.append(df.rt_min[x])
rt_max.append(df.rt_max[x])
rt_peak.append(df.rt_peak[x])
# mz.append(df.mz[x])
mz.append(c.mono_isotopic_molecular_weight + 1.007276)
# mz_tolerance.append(df.mz_threshold[x])
# dmz = 1e6 * (c.mono_isotopic_molecular_weight + 1.007276 - df.mz[x] ) / ( df.mz[x])
# if abs(dmz) > 100:
# dmz = 1e6 * (c.MonoIsotopic_molecular_weight + 59.013851 - df.mz[x] ) / df.mz[x]
# print c.MonoIsotopic_molecular_weight - df.mz[x]
# print '%5.2f'%abs(dmz), "\t", c.name,c.formula,c.mono_isotopic_molecular_weight,c.description, df.rt_min[x], df.rt_max[x], df.mz[x]#, c.InChI
#TODO: See above todo's. this block needs to be rebuilt
In [9]:
c
Out[9]:
{'creation_time': '2015-10-08T17:36:13',
'description': u'',
'formula': u'C20H13N3O3',
'functional_sets': [],
'head_id': u'601655f8a89046409794480bf73e2a0d',
'inchi': u'InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/b18-13+',
'inchi_key': None,
'last_modified': '2015-10-08T17:38:10',
'mono_isotopic_molecular_weight': 343.095703125,
'name': u'violacein',
'neutralized_2d_inchi': None,
'neutralized_2d_inchi_key': None,
'neutralized_inchi': None,
'neutralized_inchi_key': None,
'number_components': None,
'permanent_charge': None,
'prev_uid': u'origin',
'reference_xrefs': [],
'synonyms': u'',
'unique_id': u'601655f8a89046409794480bf73e2a0d',
'url': u'',
'username': u'bpb'}
In [ ]:
In [11]:
# myID.description = 'mz=%5.4f,ppm=%5.4f,RTmin=%5.4f,RTmax=%5.4f,RTpeak=%5.4f'%(mz[i],
# mz_tolerance[i],
# rt_min[i],
# rt_max[i],
# rt_peak[i])
# print myID.references
all_identifications = []
for i,c in enumerate(myCompounds):
mzRef = metob.MzReference()
# take the mz value from the spreadsheet
mzRef.mz = mz[i]
#TODO: calculate the mz from theoretical adduct and modification if provided.
# mzRef.mz = c.MonoIso topic_molecular_weight + 1.007276
mzRef.mz_tolerance = 5#mz_tolerance[i]
mzRef.mz_tolerance_units = 'ppm'
mzRef.detected_polarity = 'positive'
# mzRef.adduct = '[M-H]'
rtRef = metob.RtReference()
rtRef.rt_units = 'min'
rtRef.rt_min = rt_min[i]
rtRef.rt_max = rt_max[i]
rtRef.rt_peak = rt_peak[i]
myID = metob.CompoundIdentification()
myID.compound = [c]
myID.mz_references = [mzRef]
myID.rt_references = [rtRef]
all_identifications.append(myID)
myAtlas = metob.Atlas()
#metob.Atlas() has "compound_identifications" and a "name"
# myAtlas.name = '20151130_LS_Negative_Hilic_QExactive_Archetypes'
myAtlas.name = '20160126_KBL_PS_plant_violacein'
myAtlas.compound_identifications = all_identifications
metob.store(myAtlas)
In [14]:
myAtlas
Out[14]:
{'compound_identifications': [{'compound': [{'creation_time': '2015-10-08T17:37:24',
'description': u'',
'formula': u'C8H11N3O3',
'functional_sets': [],
'head_id': u'1e9be71c13c54c078066ae74bbc19216',
'inchi': u'InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1',
'inchi_key': None,
'last_modified': '2015-10-08T17:38:13',
'mono_isotopic_molecular_weight': 197.08004760742188,
'name': u'<i>N</i>-acetyl-L-histidine',
'neutralized_2d_inchi': None,
'neutralized_2d_inchi_key': None,
'neutralized_inchi': None,
'neutralized_inchi_key': None,
'number_components': None,
'permanent_charge': None,
'prev_uid': u'origin',
'reference_xrefs': [],
'synonyms': u'',
'unique_id': u'1e9be71c13c54c078066ae74bbc19216',
'url': u'',
'username': u'bpb'}],
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'frag_references': [],
'head_id': u'b92a5cfc6618492b83a9cef3ff694f94',
'identification_grade': None,
'last_modified': '2015-12-10T20:58:14',
'mz_references': [{'adduct': u'',
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'detected_polarity': 'positive',
'enabled': True,
'head_id': u'40368087bcc140afba0303d7c4d4e04d',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'modification': u'',
'mz': 198.0885,
'mz_tolerance': 10.0,
'mz_tolerance_units': 'ppm',
'name': u'Untitled',
'observed_formula': u'',
'prev_uid': u'',
'ref_type': u'',
'unique_id': u'40368087bcc140afba0303d7c4d4e04d',
'username': u'bpb'}],
'name': u'Untitled',
'prev_uid': u'',
'rt_references': [{'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'enabled': True,
'head_id': u'5ae11ebaad564080a8aa14cccd3a5af0',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'name': u'Untitled',
'prev_uid': u'',
'ref_type': u'',
'rt_max': 10.812999999999999,
'rt_min': 10.571,
'rt_peak': 10.679,
'rt_units': 'min',
'unique_id': u'5ae11ebaad564080a8aa14cccd3a5af0',
'username': u'bpb'}],
'unique_id': u'b92a5cfc6618492b83a9cef3ff694f94',
'username': u'bpb'},
{'compound': [{'creation_time': '2015-10-08T17:37:25',
'description': u'',
'formula': u'C8H16N2O3',
'functional_sets': [],
'head_id': u'18c066be31b142688fdf6ab1cc47d74a',
'inchi': u'InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1',
'inchi_key': None,
'last_modified': '2015-10-08T17:38:13',
'mono_isotopic_molecular_weight': 188.1160888671875,
'name': u'<i>N</i><sup>6</sup>-acetyl-L-lysine',
'neutralized_2d_inchi': None,
'neutralized_2d_inchi_key': None,
'neutralized_inchi': None,
'neutralized_inchi_key': None,
'number_components': None,
'permanent_charge': None,
'prev_uid': u'origin',
'reference_xrefs': [],
'synonyms': u'',
'unique_id': u'18c066be31b142688fdf6ab1cc47d74a',
'url': u'',
'username': u'bpb'}],
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'frag_references': [],
'head_id': u'bd47839fcee244bfa9ee6db399298c81',
'identification_grade': None,
'last_modified': '2015-12-10T20:58:14',
'mz_references': [{'adduct': u'',
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'detected_polarity': 'positive',
'enabled': True,
'head_id': u'2482102f211b4621a7de1d9b5f33a0e3',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'modification': u'',
'mz': 189.1238,
'mz_tolerance': 10.0,
'mz_tolerance_units': 'ppm',
'name': u'Untitled',
'observed_formula': u'',
'prev_uid': u'',
'ref_type': u'',
'unique_id': u'2482102f211b4621a7de1d9b5f33a0e3',
'username': u'bpb'}],
'name': u'Untitled',
'prev_uid': u'',
'rt_references': [{'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'enabled': True,
'head_id': u'e61a4ada6fde4cda82b42bcb4faa568f',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'name': u'Untitled',
'prev_uid': u'',
'ref_type': u'',
'rt_max': 8.857000000000001,
'rt_min': 8.522,
'rt_peak': 8.687000000000001,
'rt_units': 'min',
'unique_id': u'e61a4ada6fde4cda82b42bcb4faa568f',
'username': u'bpb'}],
'unique_id': u'bd47839fcee244bfa9ee6db399298c81',
'username': u'bpb'},
{'compound': [{'creation_time': '2015-10-08T17:36:21',
'description': u'',
'formula': u'C11H15N5O3S',
'functional_sets': [],
'head_id': u'24cee909b28945cc98d3e0b3b9b03123',
'inchi': u'InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1',
'inchi_key': None,
'last_modified': '2015-10-08T17:38:11',
'mono_isotopic_molecular_weight': 297.0895690917969,
'name': u"<i>S</i>-methyl-5'-thioadenosine",
'neutralized_2d_inchi': None,
'neutralized_2d_inchi_key': None,
'neutralized_inchi': None,
'neutralized_inchi_key': None,
'number_components': None,
'permanent_charge': None,
'prev_uid': u'origin',
'reference_xrefs': [],
'synonyms': u'',
'unique_id': u'24cee909b28945cc98d3e0b3b9b03123',
'url': u'',
'username': u'bpb'}],
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'frag_references': [],
'head_id': u'd645decb4c444e12b8ed02890468f70a',
'identification_grade': None,
'last_modified': '2015-12-10T20:58:14',
'mz_references': [{'adduct': u'',
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'detected_polarity': 'positive',
'enabled': True,
'head_id': u'920430cd460849899ae89fe8a840596a',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'modification': u'',
'mz': 298.0978,
'mz_tolerance': 10.0,
'mz_tolerance_units': 'ppm',
'name': u'Untitled',
'observed_formula': u'',
'prev_uid': u'',
'ref_type': u'',
'unique_id': u'920430cd460849899ae89fe8a840596a',
'username': u'bpb'}],
'name': u'Untitled',
'prev_uid': u'',
'rt_references': [{'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'enabled': True,
'head_id': u'46ebcdf6d5b84d939a65920814c36c16',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'name': u'Untitled',
'prev_uid': u'',
'ref_type': u'',
'rt_max': 3.6239999999999997,
'rt_min': 3.165,
'rt_peak': 3.3310000000000004,
'rt_units': 'min',
'unique_id': u'46ebcdf6d5b84d939a65920814c36c16',
'username': u'bpb'}],
'unique_id': u'd645decb4c444e12b8ed02890468f70a',
'username': u'bpb'},
{'compound': [{'creation_time': '2015-10-08T17:37:25',
'description': u'',
'formula': u'C8H20NO6P',
'functional_sets': [],
'head_id': u'394fd02935a646b189d9d6acdde02779',
'inchi': u'InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1',
'inchi_key': None,
'last_modified': '2015-10-08T17:38:13',
'mono_isotopic_molecular_weight': 257.1028137207031,
'name': u'<i>sn</i>-glycero-3-phosphocholine',
'neutralized_2d_inchi': None,
'neutralized_2d_inchi_key': None,
'neutralized_inchi': None,
'neutralized_inchi_key': None,
'number_components': None,
'permanent_charge': None,
'prev_uid': u'origin',
'reference_xrefs': [],
'synonyms': u'',
'unique_id': u'394fd02935a646b189d9d6acdde02779',
'url': u'',
'username': u'bpb'}],
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'frag_references': [],
'head_id': u'66f91117d59449fda5025d8515597a42',
'identification_grade': None,
'last_modified': '2015-12-10T20:58:14',
'mz_references': [{'adduct': u'',
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'detected_polarity': 'positive',
'enabled': True,
'head_id': u'f331e443df2e486e82a2fd662e67d36a',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'modification': u'',
'mz': 258.1106,
'mz_tolerance': 10.0,
'mz_tolerance_units': 'ppm',
'name': u'Untitled',
'observed_formula': u'',
'prev_uid': u'',
'ref_type': u'',
'unique_id': u'f331e443df2e486e82a2fd662e67d36a',
'username': u'bpb'}],
'name': u'Untitled',
'prev_uid': u'',
'rt_references': [{'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'enabled': True,
'head_id': u'ba972e42d1e144838d6f837cc090438b',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'name': u'Untitled',
'prev_uid': u'',
'ref_type': u'',
'rt_max': 12.389000000000001,
'rt_min': 12.206,
'rt_peak': 12.356,
'rt_units': 'min',
'unique_id': u'ba972e42d1e144838d6f837cc090438b',
'username': u'bpb'}],
'unique_id': u'66f91117d59449fda5025d8515597a42',
'username': u'bpb'},
{'compound': [{'creation_time': '2015-10-08T17:37:25',
'description': u'',
'formula': u'C5H9NO3',
'functional_sets': [],
'head_id': u'21adf68b4f2a4668a9f4c34fcf57452d',
'inchi': u'InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1',
'inchi_key': None,
'last_modified': '2015-10-08T17:38:13',
'mono_isotopic_molecular_weight': 131.05824279785156,
'name': u'<i>trans</i>-4-hydroxy-L-proline',
'neutralized_2d_inchi': None,
'neutralized_2d_inchi_key': None,
'neutralized_inchi': None,
'neutralized_inchi_key': None,
'number_components': None,
'permanent_charge': None,
'prev_uid': u'origin',
'reference_xrefs': [],
'synonyms': u'',
'unique_id': u'21adf68b4f2a4668a9f4c34fcf57452d',
'url': u'',
'username': u'bpb'}],
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'frag_references': [],
'head_id': u'99321758c603444d9c3fac0aa003ca57',
'identification_grade': None,
'last_modified': '2015-12-10T20:58:14',
'mz_references': [{'adduct': u'',
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'detected_polarity': 'positive',
'enabled': True,
'head_id': u'8ea1280e0f274c168eac02dd27094509',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'modification': u'',
'mz': 132.0663,
'mz_tolerance': 10.0,
'mz_tolerance_units': 'ppm',
'name': u'Untitled',
'observed_formula': u'',
'prev_uid': u'',
'ref_type': u'',
'unique_id': u'8ea1280e0f274c168eac02dd27094509',
'username': u'bpb'}],
'name': u'Untitled',
'prev_uid': u'',
'rt_references': [{'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'enabled': True,
'head_id': u'3b8ce778c49c4c96ab90e5a72068b9da',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'name': u'Untitled',
'prev_uid': u'',
'ref_type': u'',
'rt_max': 12.03,
'rt_min': 11.764000000000001,
'rt_peak': 11.955,
'rt_units': 'min',
'unique_id': u'3b8ce778c49c4c96ab90e5a72068b9da',
'username': u'bpb'}],
'unique_id': u'99321758c603444d9c3fac0aa003ca57',
'username': u'bpb'},
{'compound': [{'creation_time': '2015-10-08T17:37:13',
'description': u'',
'formula': u'C9H8O2',
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'unique_id': u'4ca085bae0a8495fa9bd0aa026ca4f8e',
'url': u'',
'username': u'bpb'}],
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'frag_references': [],
'head_id': u'45dc4e13cd754790bcaf4a17450e1256',
'identification_grade': None,
'last_modified': '2015-12-10T20:58:14',
'mz_references': [{'adduct': u'',
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'detected_polarity': 'positive',
'enabled': True,
'head_id': u'60d41128ec4e44b6a02a5c399e4fdcad',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'modification': u'',
'mz': 124.0393,
'mz_tolerance': 10.0,
'mz_tolerance_units': 'ppm',
'name': u'Untitled',
'observed_formula': u'',
'prev_uid': u'',
'ref_type': u'',
'unique_id': u'60d41128ec4e44b6a02a5c399e4fdcad',
'username': u'bpb'}],
'name': u'Untitled',
'prev_uid': u'',
'rt_references': [{'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'enabled': True,
'head_id': u'5a2cfbfba9d24c71be4d255742046e7b',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'name': u'Untitled',
'prev_uid': u'',
'ref_type': u'',
'rt_max': 7.718999999999999,
'rt_min': 7.335,
'rt_peak': 7.519,
'rt_units': 'min',
'unique_id': u'5a2cfbfba9d24c71be4d255742046e7b',
'username': u'bpb'}],
'unique_id': u'45dc4e13cd754790bcaf4a17450e1256',
'username': u'bpb'},
{'compound': [{'creation_time': '2015-10-08T17:36:18',
'description': u'',
'formula': u'C6H6N2O2',
'functional_sets': [],
'head_id': u'940555dd448c4cefaf88bd27560a648e',
'inchi': u'InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+',
'inchi_key': None,
'last_modified': '2015-10-08T17:38:10',
'mono_isotopic_molecular_weight': 138.0429229736328,
'name': u'urocanate',
'neutralized_2d_inchi': None,
'neutralized_2d_inchi_key': None,
'neutralized_inchi': None,
'neutralized_inchi_key': None,
'number_components': None,
'permanent_charge': None,
'prev_uid': u'origin',
'reference_xrefs': [],
'synonyms': u'',
'unique_id': u'940555dd448c4cefaf88bd27560a648e',
'url': u'',
'username': u'bpb'}],
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'frag_references': [],
'head_id': u'834cb722b8854ad6b4cb2c16e32b511a',
'identification_grade': None,
'last_modified': '2015-12-10T20:58:14',
'mz_references': [{'adduct': u'',
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'detected_polarity': 'positive',
'enabled': True,
'head_id': u'82d57f885c3a40b89ed295aee40cbd74',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'modification': u'',
'mz': 139.0498,
'mz_tolerance': 10.0,
'mz_tolerance_units': 'ppm',
'name': u'Untitled',
'observed_formula': u'',
'prev_uid': u'',
'ref_type': u'',
'unique_id': u'82d57f885c3a40b89ed295aee40cbd74',
'username': u'bpb'}],
'name': u'Untitled',
'prev_uid': u'',
'rt_references': [{'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'enabled': True,
'head_id': u'a69a44e0ed96411b8da8e7ccd1bddeb6',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'name': u'Untitled',
'prev_uid': u'',
'ref_type': u'',
'rt_max': 10.988,
'rt_min': 10.595999999999998,
'rt_peak': 10.83,
'rt_units': 'min',
'unique_id': u'a69a44e0ed96411b8da8e7ccd1bddeb6',
'username': u'bpb'}],
'unique_id': u'834cb722b8854ad6b4cb2c16e32b511a',
'username': u'bpb'},
{'compound': [{'creation_time': '2015-10-08T17:36:22',
'description': u'',
'formula': u'C5H4N4O2',
'functional_sets': [],
'head_id': u'18027938df864111964d6b0107acd326',
'inchi': u'InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)',
'inchi_key': None,
'last_modified': '2015-10-08T17:38:11',
'mono_isotopic_molecular_weight': 152.03343200683594,
'name': u'xanthine',
'neutralized_2d_inchi': None,
'neutralized_2d_inchi_key': None,
'neutralized_inchi': None,
'neutralized_inchi_key': None,
'number_components': None,
'permanent_charge': None,
'prev_uid': u'origin',
'reference_xrefs': [],
'synonyms': u'',
'unique_id': u'18027938df864111964d6b0107acd326',
'url': u'',
'username': u'bpb'}],
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'frag_references': [],
'head_id': u'5fa5d45916ef4c2fa0879dc9ee6befad',
'identification_grade': None,
'last_modified': '2015-12-10T20:58:14',
'mz_references': [{'adduct': u'',
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'detected_polarity': 'positive',
'enabled': True,
'head_id': u'1223999ce11743259becdb5bd618251d',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'modification': u'',
'mz': 153.0406,
'mz_tolerance': 10.0,
'mz_tolerance_units': 'ppm',
'name': u'Untitled',
'observed_formula': u'',
'prev_uid': u'',
'ref_type': u'',
'unique_id': u'1223999ce11743259becdb5bd618251d',
'username': u'bpb'}],
'name': u'Untitled',
'prev_uid': u'',
'rt_references': [{'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'enabled': True,
'head_id': u'70e8f425eaa646498f05530ce9069a2e',
'last_modified': '2015-12-10T20:58:14',
'lcms_run': None,
'name': u'Untitled',
'prev_uid': u'',
'ref_type': u'',
'rt_max': 7.71,
'rt_min': 7.268,
'rt_peak': 7.51,
'rt_units': 'min',
'unique_id': u'70e8f425eaa646498f05530ce9069a2e',
'username': u'bpb'}],
'unique_id': u'5fa5d45916ef4c2fa0879dc9ee6befad',
'username': u'bpb'}],
'creation_time': '2015-12-10T20:58:14',
'description': u'No description',
'head_id': u'2dc81e89d4584b89a7f7444f3bdba440',
'last_modified': '2015-12-10T20:58:14',
'name': u'20151210_SJ_Positive_Hilic_QTOF6550_HMArkin',
'prev_uid': u'',
'unique_id': u'2dc81e89d4584b89a7f7444f3bdba440',
'username': u'bpb'}
In [52]:
atlases = metob.retrieve('Atlas',name='20151130_LS_Positive_Hilic_QExactive_Archetypes')
a = atlases[0]
a.compound_identifications[0].mz_references
Out[52]:
[{'adduct': u'[M+H]+',
'creation_time': '2015-11-30T20:43:49',
'description': u'No description',
'detected_polarity': 'positive',
'enabled': True,
'head_id': u'c186cc4119e0487fb72fd5de9b3cfc4c',
'last_modified': '2015-11-30T20:43:49',
'lcms_run': None,
'modification': u'',
'mz': 90.0549520864258,
'mz_tolerance': 15.0,
'mz_tolerance_units': 'ppm',
'name': u'Untitled',
'observed_formula': u'',
'prev_uid': u'origin',
'ref_type': u'',
'unique_id': u'c186cc4119e0487fb72fd5de9b3cfc4c',
'username': u'bpb'}]
In [53]:
print atlases[0].compound_identifications[0].compound[0].name
print atlases[0].compound_identifications[0].mz_references[0].mz
print atlases[0].compound_identifications[0].rt_references[0].rt_peak
# print atlases[0].compound_identifications[0].references[2].RTpeak
print atlases[0].compound_identifications[0].description.split(',')
print atlases[0].compound_identifications[0].name
L-alanine
90.0549520864
11.02
[u'No description']
Untitled
In [ ]:
Content source: aitatanit/metatlas
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