In [1]:
profile_dir = get_ipython().profile_dir.location
profile_dir
Out[1]:
'/Users/fengxma/.ipython/profile_default'
In [2]:
from bokeh.plotting import figure, output_file, show
x = [1, 2, 3, 4, 5]
y = [6, 7, 2, 4, 5]
output_file('line.html', title='line plot example')
ls
p=figure(title='simple line example')
p.line(x,y,legend='Temp',x_axis_label='x',y_axis_label='y')
show(p)
Session output file 'line.html' already exists, will be overwritten.
---------------------------------------------------------------------------
NameError Traceback (most recent call last)
<ipython-input-2-ca5aa9b7e940> in <module>()
3 y = [6, 7, 2, 4, 5]
4 output_file('line.html', title='line plot example')
----> 5 ls
6 p=figure(title='simple line example')
7 p.line(x,y,legend='Temp',x_axis_label='x',y_axis_label='y')
NameError: name 'ls' is not defined
In [3]:
from bokeh.plotting import figure, output_file, show
x = [1, 2, 3, 4, 5]
y = [6, 7, 2, 4, 5]
output_file('line.html', title='line plot example')
p=figure(title='simple line example')
p.line(x,y,legend='Temp',x_axis_label='x',y_axis_label='y')
show(p)
Session output file 'line.html' already exists, will be overwritten.
In [4]:
ls
Untitled0.ipynb line.html monitor.py~ potholes_by_address.py potholes_by_zip.py~
ipython_log.py monitor.py potholes.csv potholes_by_zip.py rt22.xml
In [5]:
cat rt22.xml
In [6]:
ls
Untitled0.ipynb line.html monitor.py~ potholes_by_address.py potholes_by_zip.py~
ipython_log.py monitor.py potholes.csv potholes_by_zip.py rt22.xml
In [7]:
cd ..
/Users/fengxma/Projects/open_source
In [8]:
ls
LICENSE README.md iris/ lp/ proteomics/ py2tex/
In [9]:
cd ..
/Users/fengxma/Projects
In [10]:
ls
CommandLog/ dataProj/ glances-2.2/ mogo/ open_source/ readme.txt
Flashlight/ facebookenv/ iDev/ molecularnet/ psutil-2.1.3/ web/
In [11]:
cd molecularnet/
/Users/fengxma/Projects/molecularnet
In [12]:
ls
ProteoSAFe-METABOLOMICS-SNETS-5c5525fd-network_statistics/ commandlog/
analysis/ db/
In [13]:
cd analysis/
/Users/fengxma/Projects/molecularnet/analysis
In [14]:
ls
circular.png cluster_att_IDs_csv figure_1.png networkedges* spectral.png
cluster_att_IDs* cluster_att_IDs_json ipython_log.py notes.txt weighted_graph.png
In [15]:
ls -alt
total 44528
-rw-r--r-- 1 fengxma staff 3483 Jan 14 23:43 ipython_log.py
drwxr-xr-x 12 fengxma staff 408 Jan 14 23:33 ./
-rw-r--r-- 1 fengxma staff 7917991 Jan 14 23:33 cluster_att_IDs_json
-rw-r--r-- 1 fengxma staff 7236258 Jan 14 23:32 cluster_att_IDs_csv
-rw-r--r-- 1 fengxma staff 84130 Jan 14 22:16 weighted_graph.png
-rw-r--r-- 1 fengxma staff 3273 Jan 14 22:05 spectral.png
-rw-r--r-- 1 fengxma staff 3273 Jan 14 22:04 circular.png
-rw-r--r-- 1 fengxma staff 125628 Jan 14 21:24 figure_1.png
drwxr-xr-x 7 fengxma staff 238 Jan 14 21:01 ../
-rwxr-xr-x 1 fengxma staff 7264136 Jan 14 20:59 cluster_att_IDs*
-rw-r--r-- 1 fengxma staff 85 Jan 14 20:59 notes.txt
-rwxr-xr-x 1 fengxma staff 141270 Jan 14 20:59 networkedges*
In [16]:
import pandas as pd
In [17]:
data=pd.read_csv('cluster_att_IDs_csv')
In [18]:
data
Out[18]:
Unnamed: 0
cluster index
number of spectra
parent mass
precursor charge
precursor mass
sum(precursor intensity)
G1
G2
AllFiles
AllGroups
DefaultGroups
RTMean
RTStdErr
ProteoSAFeClusterLink
UniqueFileSourcesCount
EvenOdd
0
0
1
25
245.008
2
123.004
1.651230e+06
21
4
T48DOM-75-2%ACN.mzXML:964###T48DOM-75-2%ACN.mz...
G1,G2,
9989.003760
6012.780637
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
1
1
2
27
257.018
2
129.009
1.158850e+07
15
12
T48DOM-74-2%ACN.mzXML:547###T48DOM-75-2%ACN.mz...
G1,G2,
2168.798641
3437.888166
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
5
0
2
2
4
7
261.994
2
131.497
1.509190e+05
6
1
T48DOM-73-2%ACN_141027160509.mzXML:489###T48DO...
G1,G2,
2106.149857
2669.803500
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
4
1
3
3
6
160
263.990
2
132.495
1.413880e+07
80
80
T48DOM-73-2%ACN_141027160509.mzXML:328###T48DO...
G1,G2,
6556.825738
6389.208778
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
4
4
7
4
272.996
2
136.998
1.059060e+07
3
1
T48DOM-73-2%ACN_141027160509.mzXML:1499###T48D...
G1,G2,
7554.881250
7260.337682
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
5
5
8
2
275.028
2
138.014
1.940250e+06
0
2
T48DOm-76-2%ACN_141027211216.mzXML:5840###T48D...
G2,
2552.315000
66.531677
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
6
6
9
326
279.012
2
140.006
7.405440e+08
175
151
T48DOM-73-2%ACN_141027160509.mzXML:4###T48DOM-...
G1,G2,
4855.454624
4890.683680
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
7
7
12
2
279.012
2
140.006
2.533500e+06
2
0
T48DOM-75-2%ACN.mzXML:9651###T48DOM-75-2%ACN.m...
G1,
4198.960000
1476.806655
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
8
8
16
2
279.012
2
140.006
2.590480e+06
0
2
T48DOm-76-2%ACN_141027211216.mzXML:6130###T48D...
G2,
3128.970000
741.146902
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
9
9
18
3
279.012
2
140.006
5.084030e+06
2
1
T48DOM-73-2%ACN_141027160509.mzXML:49130###T48...
G1,G2,
6354.426667
5867.590304
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
10
10
23
11
288.968
2
144.984
9.277240e+06
4
7
T48DOM-74-2%ACN.mzXML:53618###T48DOM-74-2%ACN....
G1,G2,
12662.527273
128.711764
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
11
11
25
517
291.006
2
146.003
2.326300e+08
300
217
T48DOM-73-2%ACN_141027160509.mzXML:178###T48DO...
G1,G2,
7146.118568
5295.263044
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
12
12
29
11
292.964
2
146.982
3.445720e+06
5
6
T48DOM-73-2%ACN_141027160509.mzXML:48804###T48...
G1,G2,
13076.054545
48.567569
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
13
13
30
8
294.976
2
147.988
1.436880e+05
3
5
T48DOM-73-2%ACN_141027160509.mzXML:49583###T48...
G1,G2,
13314.725000
103.107707
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
4
0
14
14
31
12
295.962
2
148.481
2.769800e+05
6
6
T48DOM-73-2%ACN_141027160509.mzXML:49444###T48...
G1,G2,
13293.583333
72.682133
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
15
15
34
592
305.012
2
153.006
4.346190e+08
347
245
T48DOM-73-2%ACN_141027160509.mzXML:38764###T48...
G1,G2,
8305.682028
4648.949453
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
16
16
36
620
305.970
2
153.485
3.317690e+08
348
272
T48DOM-73-2%ACN_141027160509.mzXML:5###T48DOM-...
G1,G2,
6577.421035
5192.528595
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
17
17
37
3
157.035
1
157.035
3.165830e+07
2
1
T48DOM-75-2%ACN.mzXML:3566###T48DOM-75-2%ACN.m...
G1,G2,
4440.286667
2542.016393
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
18
18
38
2
160.075
1
160.075
5.582190e+04
2
0
T48DOM-74-2%ACN.mzXML:8570###T48DOM-74-2%ACN.m...
G1,
2500.750000
75.646283
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
19
19
41
2
162.080
1
162.080
7.648200e+03
2
0
T48DOM-75-2%ACN.mzXML:2112###T48DOM-75-2%ACN.m...
G1,
1061.330000
140.671823
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
20
20
42
13
323.936
2
162.468
1.089570e+05
8
5
T48DOM-75-2%ACN.mzXML:1668###T48DOM-75-2%ACN.m...
G1,G2,
1847.194615
3212.579919
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
1
21
21
43
6
162.969
1
162.969
2.773810e+04
4
2
T48DOM-75-2%ACN.mzXML:1314###T48DOM-75-2%ACN.m...
G1,G2,
2925.109167
5113.997744
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
22
22
47
4
325.934
2
163.467
3.200520e+04
0
4
T48DOM-77-2%ACN.mzXML:1968###T48DOM-77-2%ACN.m...
G2,
6770.172500
6765.063800
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
23
23
49
8
333.060
2
167.030
6.914800e+05
2
6
T48DOM-73-2%ACN_141027160509.mzXML:41624###T48...
G1,G2,
11302.450000
242.092013
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
4
0
24
24
50
986
333.966
2
167.483
4.909810e+08
582
404
T48DOM-73-2%ACN_141027160509.mzXML:6###T48DOM-...
G1,G2,
6808.491248
5178.069835
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
25
25
51
2
167.954
1
167.954
1.157220e+04
2
0
T48DOM-73-2%ACN_141027160509.mzXML:2663###T48D...
G1,
1526.010000
292.445223
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
26
26
52
445
335.032
2
168.016
9.107710e+07
235
210
T48DOM-73-2%ACN_141027160509.mzXML:1594###T48D...
G1,G2,
7414.421690
3873.167019
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
27
27
54
197
338.998
2
169.999
8.155100e+06
89
108
T48DOM-73-2%ACN_141027160509.mzXML:35###T48DOM...
G1,G2,
7244.065886
6701.471162
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
28
28
55
7
339.000
2
170.000
1.093620e+06
1
6
T48DOM-73-2%ACN_141027160509.mzXML:51461###T48...
G1,G2,
2955.315571
4960.121174
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
29
29
56
2
339.184
2
170.092
2.593430e+04
1
1
T48DOM-74-2%ACN.mzXML:8017###T48DOM-77-2%ACN.m...
G1,G2,
2597.370000
380.847712
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
6222
6222
12836
5
1778.780
2
889.889
2.981310e+04
1
4
T48DOM-75-2%ACN.mzXML:9595###T48DOM-77-2%ACN.m...
G1,G2,
3040.464000
187.429864
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
1
6223
6223
12838
3
890.385
1
890.385
1.357170e+04
0
3
T48DOM-77-2%ACN.mzXML:9308###T48DOM-78-2%ACN.m...
G2,
3190.083333
128.980199
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6224
6224
12849
3
893.371
1
893.371
1.697140e+04
0
3
T48DOm-76-2%ACN_141027211216.mzXML:7587###T48D...
G2,
3014.383333
60.343630
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6225
6225
12869
3
1802.270
2
901.633
2.080790e+04
3
0
T48DOM-74-2%ACN.mzXML:53198###T48DOM-74-2%ACN....
G1,
12665.900000
97.658640
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
1
6226
6226
12870
5
1803.270
2
902.133
2.724650e+04
5
0
T48DOM-74-2%ACN.mzXML:53180###T48DOM-74-2%ACN....
G1,
12676.500000
95.417844
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
6227
6227
12873
2
904.347
1
904.347
1.348270e+04
1
1
T48DOM-75-2%ACN.mzXML:9582###T48DOM-77-2%ACN.m...
G1,G2,
3461.245000
455.058569
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6228
6228
12877
2
1808.720
2
904.860
9.944770e+03
2
0
T48DOM-75-2%ACN.mzXML:8479###T48DOM-75-2%ACN.m...
G1,
3100.100000
291.766400
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
1
6229
6229
12880
4
905.680
1
905.680
2.350870e+05
4
0
T48DOM-75-2%ACN.mzXML:11563###T48DOM-75-2%ACN....
G1,
3825.240000
265.491203
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
6230
6230
12883
3
2723.140
3
908.379
1.428910e+04
0
3
T48DOm-76-2%ACN_141027211216.mzXML:6635###T48D...
G2,
2744.206667
51.745073
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6231
6231
12884
3
2724.140
3
908.715
1.430080e+04
0
3
T48DOm-76-2%ACN_141027211216.mzXML:6632###T48D...
G2,
2751.796667
44.540714
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6232
6232
12893
2
2735.170
3
912.389
1.352150e+04
0
2
T48DOm-76-2%ACN_141027211216.mzXML:8211###T48D...
G2,
3235.140000
168.475262
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
6233
6233
12899
2
1825.760
2
913.381
1.184430e+04
0
2
T48DOM-77-2%ACN.mzXML:8852###T48DOM-78-2%ACN.m...
G2,
2963.635000
26.495291
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6234
6234
12901
2
1826.760
2
913.881
1.186630e+04
1
1
T48DOM-75-2%ACN.mzXML:8580###T48DOm-76-2%ACN_1...
G1,G2,
2933.980000
23.546656
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6235
6235
12920
15
922.389
1
922.389
1.216730e+05
3
12
T48DOM-74-2%ACN.mzXML:5320###T48DOM-74-2%ACN.m...
G1,G2,
2306.510000
446.465861
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
5
0
6236
6236
12921
4
1843.770
2
922.385
3.172030e+04
0
4
T48DOm-76-2%ACN_141027211216.mzXML:7044###T48D...
G2,
2770.582500
165.393997
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
6237
6237
12925
2
2766.150
3
922.716
1.670650e+04
1
1
T48DOM-73-2%ACN_141027160509.mzXML:4791###T48D...
G1,G2,
2609.740000
39.866680
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6238
6238
12926
2
1844.440
2
922.720
8.621810e+03
1
1
T48DOM-75-2%ACN.mzXML:7581###T48DOm-76-2%ACN_1...
G1,G2,
2764.045000
136.351401
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6239
6239
12927
2
2766.160
3
922.721
8.094980e+03
0
2
T48DOM-77-2%ACN.mzXML:6954###T48DOM-78-2%ACN.m...
G2,
2665.765000
207.019652
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6240
6240
12928
11
1844.770
2
922.886
5.758650e+04
1
10
T48DOM-75-2%ACN.mzXML:7055###T48DOm-76-2%ACN_1...
G1,G2,
2276.332727
392.925576
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
4
1
6241
6241
12930
3
2767.160
3
923.053
1.323080e+04
1
2
T48DOM-75-2%ACN.mzXML:7670###T48DOm-76-2%ACN_1...
G1,G2,
2712.076667
181.908442
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
6242
6242
12933
5
2768.160
3
923.387
3.292890e+04
1
4
T48DOM-75-2%ACN.mzXML:7645###T48DOm-76-2%ACN_1...
G1,G2,
2578.484000
366.044222
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
1
6243
6243
12934
2
1845.780
2
923.388
4.485750e+03
0
2
T48DOm-76-2%ACN_141027211216.mzXML:4709###T48D...
G2,
2012.665000
47.595357
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6244
6244
12935
3
1845.780
2
923.390
1.145860e+04
0
3
T48DOm-76-2%ACN_141027211216.mzXML:4549###T48D...
G2,
2055.306667
73.106514
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6245
6245
12936
3
1846.290
2
923.645
1.950330e+04
3
0
T48DOM-74-2%ACN.mzXML:53202###T48DOM-74-2%ACN....
G1,
12685.200000
113.171905
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
1
6246
6246
12948
2
929.390
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929.390
7.192030e+03
1
1
T48DOM-75-2%ACN.mzXML:9718###T48DOM-77-2%ACN.m...
G1,G2,
2989.295000
253.716984
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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1
6247
6247
12954
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1862.970
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931.986
1.014130e+04
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T48DOm-76-2%ACN_141027211216.mzXML:7164###T48D...
G2,
2765.715000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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6248
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12958
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934.371
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934.371
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T48DOm-76-2%ACN_141027211216.mzXML:7681###T48D...
G2,
3121.440000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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6249
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12970
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1877.970
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939.486
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T48DOm-76-2%ACN_141027211216.mzXML:9040###T48D...
G2,
3393.665000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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6250
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T48DOm-76-2%ACN_141027211216.mzXML:7629###T48D...
G2,
3057.850000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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6251
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13006
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T48DOm-76-2%ACN_141027211216.mzXML:7955###T48D...
G2,
2923.920000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
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6252 rows × 17 columns
In [19]:
len(data)
Out[19]:
6252
In [20]:
data['Unnamed: 0']
Out[20]:
0 0
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
...
6237 6237
6238 6238
6239 6239
6240 6240
6241 6241
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6243 6243
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6246 6246
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Name: Unnamed: 0, Length: 6252, dtype: int64
In [21]:
del data['Unnamed: 0']
In [22]:
data
Out[22]:
cluster index
number of spectra
parent mass
precursor charge
precursor mass
sum(precursor intensity)
G1
G2
AllFiles
AllGroups
DefaultGroups
RTMean
RTStdErr
ProteoSAFeClusterLink
UniqueFileSourcesCount
EvenOdd
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25
245.008
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123.004
1.651230e+06
21
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T48DOM-75-2%ACN.mzXML:964###T48DOM-75-2%ACN.mz...
G1,G2,
9989.003760
6012.780637
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
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27
257.018
2
129.009
1.158850e+07
15
12
T48DOM-74-2%ACN.mzXML:547###T48DOM-75-2%ACN.mz...
G1,G2,
2168.798641
3437.888166
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
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7
261.994
2
131.497
1.509190e+05
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1
T48DOM-73-2%ACN_141027160509.mzXML:489###T48DO...
G1,G2,
2106.149857
2669.803500
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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1
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160
263.990
2
132.495
1.413880e+07
80
80
T48DOM-73-2%ACN_141027160509.mzXML:328###T48DO...
G1,G2,
6556.825738
6389.208778
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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1
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7
4
272.996
2
136.998
1.059060e+07
3
1
T48DOM-73-2%ACN_141027160509.mzXML:1499###T48D...
G1,G2,
7554.881250
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
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8
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275.028
2
138.014
1.940250e+06
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T48DOm-76-2%ACN_141027211216.mzXML:5840###T48D...
G2,
2552.315000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
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9
326
279.012
2
140.006
7.405440e+08
175
151
T48DOM-73-2%ACN_141027160509.mzXML:4###T48DOM-...
G1,G2,
4855.454624
4890.683680
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
7
12
2
279.012
2
140.006
2.533500e+06
2
0
T48DOM-75-2%ACN.mzXML:9651###T48DOM-75-2%ACN.m...
G1,
4198.960000
1476.806655
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
8
16
2
279.012
2
140.006
2.590480e+06
0
2
T48DOm-76-2%ACN_141027211216.mzXML:6130###T48D...
G2,
3128.970000
741.146902
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
9
18
3
279.012
2
140.006
5.084030e+06
2
1
T48DOM-73-2%ACN_141027160509.mzXML:49130###T48...
G1,G2,
6354.426667
5867.590304
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
10
23
11
288.968
2
144.984
9.277240e+06
4
7
T48DOM-74-2%ACN.mzXML:53618###T48DOM-74-2%ACN....
G1,G2,
12662.527273
128.711764
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
11
25
517
291.006
2
146.003
2.326300e+08
300
217
T48DOM-73-2%ACN_141027160509.mzXML:178###T48DO...
G1,G2,
7146.118568
5295.263044
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
12
29
11
292.964
2
146.982
3.445720e+06
5
6
T48DOM-73-2%ACN_141027160509.mzXML:48804###T48...
G1,G2,
13076.054545
48.567569
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
13
30
8
294.976
2
147.988
1.436880e+05
3
5
T48DOM-73-2%ACN_141027160509.mzXML:49583###T48...
G1,G2,
13314.725000
103.107707
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
14
31
12
295.962
2
148.481
2.769800e+05
6
6
T48DOM-73-2%ACN_141027160509.mzXML:49444###T48...
G1,G2,
13293.583333
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
15
34
592
305.012
2
153.006
4.346190e+08
347
245
T48DOM-73-2%ACN_141027160509.mzXML:38764###T48...
G1,G2,
8305.682028
4648.949453
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
16
36
620
305.970
2
153.485
3.317690e+08
348
272
T48DOM-73-2%ACN_141027160509.mzXML:5###T48DOM-...
G1,G2,
6577.421035
5192.528595
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
17
37
3
157.035
1
157.035
3.165830e+07
2
1
T48DOM-75-2%ACN.mzXML:3566###T48DOM-75-2%ACN.m...
G1,G2,
4440.286667
2542.016393
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
18
38
2
160.075
1
160.075
5.582190e+04
2
0
T48DOM-74-2%ACN.mzXML:8570###T48DOM-74-2%ACN.m...
G1,
2500.750000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
19
41
2
162.080
1
162.080
7.648200e+03
2
0
T48DOM-75-2%ACN.mzXML:2112###T48DOM-75-2%ACN.m...
G1,
1061.330000
140.671823
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
20
42
13
323.936
2
162.468
1.089570e+05
8
5
T48DOM-75-2%ACN.mzXML:1668###T48DOM-75-2%ACN.m...
G1,G2,
1847.194615
3212.579919
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
1
21
43
6
162.969
1
162.969
2.773810e+04
4
2
T48DOM-75-2%ACN.mzXML:1314###T48DOM-75-2%ACN.m...
G1,G2,
2925.109167
5113.997744
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
22
47
4
325.934
2
163.467
3.200520e+04
0
4
T48DOM-77-2%ACN.mzXML:1968###T48DOM-77-2%ACN.m...
G2,
6770.172500
6765.063800
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
23
49
8
333.060
2
167.030
6.914800e+05
2
6
T48DOM-73-2%ACN_141027160509.mzXML:41624###T48...
G1,G2,
11302.450000
242.092013
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
4
0
24
50
986
333.966
2
167.483
4.909810e+08
582
404
T48DOM-73-2%ACN_141027160509.mzXML:6###T48DOM-...
G1,G2,
6808.491248
5178.069835
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
25
51
2
167.954
1
167.954
1.157220e+04
2
0
T48DOM-73-2%ACN_141027160509.mzXML:2663###T48D...
G1,
1526.010000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
26
52
445
335.032
2
168.016
9.107710e+07
235
210
T48DOM-73-2%ACN_141027160509.mzXML:1594###T48D...
G1,G2,
7414.421690
3873.167019
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
27
54
197
338.998
2
169.999
8.155100e+06
89
108
T48DOM-73-2%ACN_141027160509.mzXML:35###T48DOM...
G1,G2,
7244.065886
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
28
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7
339.000
2
170.000
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1
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T48DOM-73-2%ACN_141027160509.mzXML:51461###T48...
G1,G2,
2955.315571
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
29
56
2
339.184
2
170.092
2.593430e+04
1
1
T48DOM-74-2%ACN.mzXML:8017###T48DOM-77-2%ACN.m...
G1,G2,
2597.370000
380.847712
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
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6222
12836
5
1778.780
2
889.889
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1
4
T48DOM-75-2%ACN.mzXML:9595###T48DOM-77-2%ACN.m...
G1,G2,
3040.464000
187.429864
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
1
6223
12838
3
890.385
1
890.385
1.357170e+04
0
3
T48DOM-77-2%ACN.mzXML:9308###T48DOM-78-2%ACN.m...
G2,
3190.083333
128.980199
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6224
12849
3
893.371
1
893.371
1.697140e+04
0
3
T48DOm-76-2%ACN_141027211216.mzXML:7587###T48D...
G2,
3014.383333
60.343630
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6225
12869
3
1802.270
2
901.633
2.080790e+04
3
0
T48DOM-74-2%ACN.mzXML:53198###T48DOM-74-2%ACN....
G1,
12665.900000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
1
6226
12870
5
1803.270
2
902.133
2.724650e+04
5
0
T48DOM-74-2%ACN.mzXML:53180###T48DOM-74-2%ACN....
G1,
12676.500000
95.417844
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
6227
12873
2
904.347
1
904.347
1.348270e+04
1
1
T48DOM-75-2%ACN.mzXML:9582###T48DOM-77-2%ACN.m...
G1,G2,
3461.245000
455.058569
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6228
12877
2
1808.720
2
904.860
9.944770e+03
2
0
T48DOM-75-2%ACN.mzXML:8479###T48DOM-75-2%ACN.m...
G1,
3100.100000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
1
6229
12880
4
905.680
1
905.680
2.350870e+05
4
0
T48DOM-75-2%ACN.mzXML:11563###T48DOM-75-2%ACN....
G1,
3825.240000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
6230
12883
3
2723.140
3
908.379
1.428910e+04
0
3
T48DOm-76-2%ACN_141027211216.mzXML:6635###T48D...
G2,
2744.206667
51.745073
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6231
12884
3
2724.140
3
908.715
1.430080e+04
0
3
T48DOm-76-2%ACN_141027211216.mzXML:6632###T48D...
G2,
2751.796667
44.540714
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6232
12893
2
2735.170
3
912.389
1.352150e+04
0
2
T48DOm-76-2%ACN_141027211216.mzXML:8211###T48D...
G2,
3235.140000
168.475262
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
6233
12899
2
1825.760
2
913.381
1.184430e+04
0
2
T48DOM-77-2%ACN.mzXML:8852###T48DOM-78-2%ACN.m...
G2,
2963.635000
26.495291
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6234
12901
2
1826.760
2
913.881
1.186630e+04
1
1
T48DOM-75-2%ACN.mzXML:8580###T48DOm-76-2%ACN_1...
G1,G2,
2933.980000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6235
12920
15
922.389
1
922.389
1.216730e+05
3
12
T48DOM-74-2%ACN.mzXML:5320###T48DOM-74-2%ACN.m...
G1,G2,
2306.510000
446.465861
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
5
0
6236
12921
4
1843.770
2
922.385
3.172030e+04
0
4
T48DOm-76-2%ACN_141027211216.mzXML:7044###T48D...
G2,
2770.582500
165.393997
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
6237
12925
2
2766.150
3
922.716
1.670650e+04
1
1
T48DOM-73-2%ACN_141027160509.mzXML:4791###T48D...
G1,G2,
2609.740000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6238
12926
2
1844.440
2
922.720
8.621810e+03
1
1
T48DOM-75-2%ACN.mzXML:7581###T48DOm-76-2%ACN_1...
G1,G2,
2764.045000
136.351401
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6239
12927
2
2766.160
3
922.721
8.094980e+03
0
2
T48DOM-77-2%ACN.mzXML:6954###T48DOM-78-2%ACN.m...
G2,
2665.765000
207.019652
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6240
12928
11
1844.770
2
922.886
5.758650e+04
1
10
T48DOM-75-2%ACN.mzXML:7055###T48DOm-76-2%ACN_1...
G1,G2,
2276.332727
392.925576
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
4
1
6241
12930
3
2767.160
3
923.053
1.323080e+04
1
2
T48DOM-75-2%ACN.mzXML:7670###T48DOm-76-2%ACN_1...
G1,G2,
2712.076667
181.908442
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
6242
12933
5
2768.160
3
923.387
3.292890e+04
1
4
T48DOM-75-2%ACN.mzXML:7645###T48DOm-76-2%ACN_1...
G1,G2,
2578.484000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
1
6243
12934
2
1845.780
2
923.388
4.485750e+03
0
2
T48DOm-76-2%ACN_141027211216.mzXML:4709###T48D...
G2,
2012.665000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6244
12935
3
1845.780
2
923.390
1.145860e+04
0
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T48DOm-76-2%ACN_141027211216.mzXML:4549###T48D...
G2,
2055.306667
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6245
12936
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1846.290
2
923.645
1.950330e+04
3
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T48DOM-74-2%ACN.mzXML:53202###T48DOM-74-2%ACN....
G1,
12685.200000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
1
6246
12948
2
929.390
1
929.390
7.192030e+03
1
1
T48DOM-75-2%ACN.mzXML:9718###T48DOM-77-2%ACN.m...
G1,G2,
2989.295000
253.716984
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6247
12954
2
1862.970
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931.986
1.014130e+04
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T48DOm-76-2%ACN_141027211216.mzXML:7164###T48D...
G2,
2765.715000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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6248
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934.371
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934.371
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T48DOm-76-2%ACN_141027211216.mzXML:7681###T48D...
G2,
3121.440000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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6249
12970
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1877.970
2
939.486
2.132360e+04
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T48DOm-76-2%ACN_141027211216.mzXML:9040###T48D...
G2,
3393.665000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
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6250
12994
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948.385
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T48DOm-76-2%ACN_141027211216.mzXML:7629###T48D...
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T48DOm-76-2%ACN_141027211216.mzXML:7955###T48D...
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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1
6252 rows × 16 columns
In [23]:
_i
Out[23]:
'data'
In [24]:
del data['AllGroups']
In [25]:
data
Out[25]:
cluster index
number of spectra
parent mass
precursor charge
precursor mass
sum(precursor intensity)
G1
G2
AllFiles
DefaultGroups
RTMean
RTStdErr
ProteoSAFeClusterLink
UniqueFileSourcesCount
EvenOdd
0
1
25
245.008
2
123.004
1.651230e+06
21
4
T48DOM-75-2%ACN.mzXML:964###T48DOM-75-2%ACN.mz...
G1,G2,
9989.003760
6012.780637
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
1
2
27
257.018
2
129.009
1.158850e+07
15
12
T48DOM-74-2%ACN.mzXML:547###T48DOM-75-2%ACN.mz...
G1,G2,
2168.798641
3437.888166
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
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261.994
2
131.497
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1
T48DOM-73-2%ACN_141027160509.mzXML:489###T48DO...
G1,G2,
2106.149857
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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1
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6
160
263.990
2
132.495
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80
80
T48DOM-73-2%ACN_141027160509.mzXML:328###T48DO...
G1,G2,
6556.825738
6389.208778
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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1
4
7
4
272.996
2
136.998
1.059060e+07
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1
T48DOM-73-2%ACN_141027160509.mzXML:1499###T48D...
G1,G2,
7554.881250
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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275.028
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T48DOm-76-2%ACN_141027211216.mzXML:5840###T48D...
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2552.315000
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326
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T48DOM-73-2%ACN_141027160509.mzXML:4###T48DOM-...
G1,G2,
4855.454624
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0
7
12
2
279.012
2
140.006
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0
T48DOM-75-2%ACN.mzXML:9651###T48DOM-75-2%ACN.m...
G1,
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3128.970000
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T48DOM-73-2%ACN_141027160509.mzXML:49130###T48...
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0
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11
288.968
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144.984
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T48DOM-74-2%ACN.mzXML:53618###T48DOM-74-2%ACN....
G1,G2,
12662.527273
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
11
25
517
291.006
2
146.003
2.326300e+08
300
217
T48DOM-73-2%ACN_141027160509.mzXML:178###T48DO...
G1,G2,
7146.118568
5295.263044
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
12
29
11
292.964
2
146.982
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6
T48DOM-73-2%ACN_141027160509.mzXML:48804###T48...
G1,G2,
13076.054545
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
13
30
8
294.976
2
147.988
1.436880e+05
3
5
T48DOM-73-2%ACN_141027160509.mzXML:49583###T48...
G1,G2,
13314.725000
103.107707
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
4
0
14
31
12
295.962
2
148.481
2.769800e+05
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6
T48DOM-73-2%ACN_141027160509.mzXML:49444###T48...
G1,G2,
13293.583333
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
15
34
592
305.012
2
153.006
4.346190e+08
347
245
T48DOM-73-2%ACN_141027160509.mzXML:38764###T48...
G1,G2,
8305.682028
4648.949453
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
16
36
620
305.970
2
153.485
3.317690e+08
348
272
T48DOM-73-2%ACN_141027160509.mzXML:5###T48DOM-...
G1,G2,
6577.421035
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
17
37
3
157.035
1
157.035
3.165830e+07
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1
T48DOM-75-2%ACN.mzXML:3566###T48DOM-75-2%ACN.m...
G1,G2,
4440.286667
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
18
38
2
160.075
1
160.075
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T48DOM-74-2%ACN.mzXML:8570###T48DOM-74-2%ACN.m...
G1,
2500.750000
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0
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41
2
162.080
1
162.080
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T48DOM-75-2%ACN.mzXML:2112###T48DOM-75-2%ACN.m...
G1,
1061.330000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
20
42
13
323.936
2
162.468
1.089570e+05
8
5
T48DOM-75-2%ACN.mzXML:1668###T48DOM-75-2%ACN.m...
G1,G2,
1847.194615
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
1
21
43
6
162.969
1
162.969
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T48DOM-75-2%ACN.mzXML:1314###T48DOM-75-2%ACN.m...
G1,G2,
2925.109167
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2
1
22
47
4
325.934
2
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0
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T48DOM-77-2%ACN.mzXML:1968###T48DOM-77-2%ACN.m...
G2,
6770.172500
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
23
49
8
333.060
2
167.030
6.914800e+05
2
6
T48DOM-73-2%ACN_141027160509.mzXML:41624###T48...
G1,G2,
11302.450000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
4
0
24
50
986
333.966
2
167.483
4.909810e+08
582
404
T48DOM-73-2%ACN_141027160509.mzXML:6###T48DOM-...
G1,G2,
6808.491248
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
1
25
51
2
167.954
1
167.954
1.157220e+04
2
0
T48DOM-73-2%ACN_141027160509.mzXML:2663###T48D...
G1,
1526.010000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
26
52
445
335.032
2
168.016
9.107710e+07
235
210
T48DOM-73-2%ACN_141027160509.mzXML:1594###T48D...
G1,G2,
7414.421690
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
6
0
27
54
197
338.998
2
169.999
8.155100e+06
89
108
T48DOM-73-2%ACN_141027160509.mzXML:35###T48DOM...
G1,G2,
7244.065886
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0
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55
7
339.000
2
170.000
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1
6
T48DOM-73-2%ACN_141027160509.mzXML:51461###T48...
G1,G2,
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0
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56
2
339.184
2
170.092
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1
1
T48DOM-74-2%ACN.mzXML:8017###T48DOM-77-2%ACN.m...
G1,G2,
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
...
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...
...
...
...
...
...
...
...
...
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...
...
...
...
6222
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5
1778.780
2
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G1,G2,
3040.464000
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3
1
6223
12838
3
890.385
1
890.385
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T48DOM-77-2%ACN.mzXML:9308###T48DOM-78-2%ACN.m...
G2,
3190.083333
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2
0
6224
12849
3
893.371
1
893.371
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T48DOm-76-2%ACN_141027211216.mzXML:7587###T48D...
G2,
3014.383333
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6225
12869
3
1802.270
2
901.633
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3
0
T48DOM-74-2%ACN.mzXML:53198###T48DOM-74-2%ACN....
G1,
12665.900000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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1
6226
12870
5
1803.270
2
902.133
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T48DOM-74-2%ACN.mzXML:53180###T48DOM-74-2%ACN....
G1,
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1
0
6227
12873
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904.347
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1
1
T48DOM-75-2%ACN.mzXML:9582###T48DOM-77-2%ACN.m...
G1,G2,
3461.245000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
6228
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T48DOM-75-2%ACN.mzXML:8479###T48DOM-75-2%ACN.m...
G1,
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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1
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T48DOM-75-2%ACN.mzXML:11563###T48DOM-75-2%ACN....
G1,
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
6230
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908.379
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0
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T48DOm-76-2%ACN_141027211216.mzXML:6635###T48D...
G2,
2744.206667
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
6231
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3
908.715
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0
3
T48DOm-76-2%ACN_141027211216.mzXML:6632###T48D...
G2,
2751.796667
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6232
12893
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3
912.389
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0
2
T48DOm-76-2%ACN_141027211216.mzXML:8211###T48D...
G2,
3235.140000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
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1825.760
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913.381
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0
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T48DOM-77-2%ACN.mzXML:8852###T48DOM-78-2%ACN.m...
G2,
2963.635000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6234
12901
2
1826.760
2
913.881
1.186630e+04
1
1
T48DOM-75-2%ACN.mzXML:8580###T48DOm-76-2%ACN_1...
G1,G2,
2933.980000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6235
12920
15
922.389
1
922.389
1.216730e+05
3
12
T48DOM-74-2%ACN.mzXML:5320###T48DOM-74-2%ACN.m...
G1,G2,
2306.510000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
5
0
6236
12921
4
1843.770
2
922.385
3.172030e+04
0
4
T48DOm-76-2%ACN_141027211216.mzXML:7044###T48D...
G2,
2770.582500
165.393997
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
6237
12925
2
2766.150
3
922.716
1.670650e+04
1
1
T48DOM-73-2%ACN_141027160509.mzXML:4791###T48D...
G1,G2,
2609.740000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6238
12926
2
1844.440
2
922.720
8.621810e+03
1
1
T48DOM-75-2%ACN.mzXML:7581###T48DOm-76-2%ACN_1...
G1,G2,
2764.045000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6239
12927
2
2766.160
3
922.721
8.094980e+03
0
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T48DOM-77-2%ACN.mzXML:6954###T48DOM-78-2%ACN.m...
G2,
2665.765000
207.019652
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6240
12928
11
1844.770
2
922.886
5.758650e+04
1
10
T48DOM-75-2%ACN.mzXML:7055###T48DOm-76-2%ACN_1...
G1,G2,
2276.332727
392.925576
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
4
1
6241
12930
3
2767.160
3
923.053
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1
2
T48DOM-75-2%ACN.mzXML:7670###T48DOm-76-2%ACN_1...
G1,G2,
2712.076667
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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0
6242
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2768.160
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923.387
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1
4
T48DOM-75-2%ACN.mzXML:7645###T48DOm-76-2%ACN_1...
G1,G2,
2578.484000
366.044222
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
1
6243
12934
2
1845.780
2
923.388
4.485750e+03
0
2
T48DOm-76-2%ACN_141027211216.mzXML:4709###T48D...
G2,
2012.665000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6244
12935
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1845.780
2
923.390
1.145860e+04
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T48DOm-76-2%ACN_141027211216.mzXML:4549###T48D...
G2,
2055.306667
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
0
6245
12936
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1846.290
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923.645
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3
0
T48DOM-74-2%ACN.mzXML:53202###T48DOM-74-2%ACN....
G1,
12685.200000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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1
6246
12948
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929.390
1
929.390
7.192030e+03
1
1
T48DOM-75-2%ACN.mzXML:9718###T48DOM-77-2%ACN.m...
G1,G2,
2989.295000
253.716984
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6247
12954
2
1862.970
2
931.986
1.014130e+04
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T48DOm-76-2%ACN_141027211216.mzXML:7164###T48D...
G2,
2765.715000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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6248
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934.371
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934.371
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T48DOm-76-2%ACN_141027211216.mzXML:7681###T48D...
G2,
3121.440000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
1
0
6249
12970
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1877.970
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939.486
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G2,
3393.665000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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948.385
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G2,
3057.850000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
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13006
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957.376
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T48DOm-76-2%ACN_141027211216.mzXML:7955###T48D...
G2,
2923.920000
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http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
2
1
6252 rows × 15 columns
In [26]:
data.to_csv('cluster_att_IDs.csv', index=False)
In [27]:
ls
circular.png cluster_att_IDs.csv cluster_att_IDs_json ipython_log.py notes.txt weighted_graph.png
cluster_att_IDs* cluster_att_IDs_csv figure_1.png networkedges* spectral.png
In [28]:
head -n1 cluster_att_IDs.csv
File "<ipython-input-28-ecabb07435ee>", line 1
head -n1 cluster_att_IDs.csv
^
SyntaxError: invalid syntax
In [29]:
head cluster_att_IDs.csv
File "<ipython-input-29-0b4479b6d7ca>", line 1
head cluster_att_IDs.csv
^
SyntaxError: invalid syntax
In [32]:
data
Out[32]:
cluster index
number of spectra
parent mass
precursor charge
precursor mass
sum(precursor intensity)
G1
G2
AllFiles
DefaultGroups
RTMean
RTStdErr
ProteoSAFeClusterLink
UniqueFileSourcesCount
EvenOdd
0
1
25
245.008
2
123.004
1.651230e+06
21
4
T48DOM-75-2%ACN.mzXML:964###T48DOM-75-2%ACN.mz...
G1,G2,
9989.003760
6012.780637
http://gnps.ucsd.edu//ProteoSAFe/result.jsp?ta...
3
0
1
2
27
257.018
2
129.009
1.158850e+07
15
12
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2
1
6252 rows × 15 columns
In [33]:
data.iloc[7,2]
Out[33]:
279.012
In [34]:
data.iloc[5
,2]
Out[34]:
275.02800000000002
In [35]:
data.iloc[5,2]
Out[35]:
275.02800000000002
In [36]:
data.iloc[6,2]
Out[36]:
279.012
In [37]:
data.iloc[8,2]
Out[37]:
279.012
In [38]:
data.iloc[9,2]
Out[38]:
279.012
In [39]:
data.shape
Out[39]:
(6252, 15)
In [40]:
data.iloc[0,6]
Out[40]:
21
In [41]:
g1=set()
In [42]:
for row in data.shape[0]:
if data.iloc[row, 6] > 0:
g1.add(data.iloc[row, 2])
---------------------------------------------------------------------------
TypeError Traceback (most recent call last)
<ipython-input-42-190ef6fd4ff1> in <module>()
----> 1 for row in data.shape[0]:
2 if data.iloc[row, 6] > 0:
3 g1.add(data.iloc[row, 2])
TypeError: 'int' object is not iterable
In [43]:
for row in range(data.shape[0]):
if data.iloc[row, 6] > 0:
g1.add(data.iloc[row, 2])
In [45]:
len(g1)
Out[45]:
4634
In [46]:
g2=set()
In [47]:
for row in range(data.shape[0]):
if data.iloc[row, 7] > 0:
g2.add(data.iloc[row, 2])
In [48]:
len(g2)
Out[48]:
4407
In [50]:
from matplotlib_venn import venn2
In [51]:
from matplotlib import pyplot as plt
In [52]:
venn2([g1,g2],('g1','g2'))
Out[52]:
<matplotlib_venn._common.VennDiagram at 0x110387ba8>
In [53]:
plt.show()
In [54]:
venn2([g1,g2],('80CF','80CF+P'))
Out[54]:
<matplotlib_venn._common.VennDiagram at 0x10b98ff98>
In [ ]:
plt.show()
In [ ]:
Content source: nathanxma/open_source
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