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exampleProblems.py
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exampleProblems.py
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import pandas as pd
from pathlib import Path
import tempfile
import yaml
import os
examplepromlems_yaml_str = """2-ethyl-1-indanone:
C13_1D:
Intensity:
1: 381.3484273992452
2: 737.2143370064695
3: 542.3864653859198
4: 2086.501280496142
5: 2093.507743797035
6: 2023.39613553819
7: 1945.51350796722
8: 2002.161458938643
9: 2194.061391729568
10: 2280.357409187266
11: 2246.653503582123
Type:
1: 0
2: 0
3: 0
4: 0
5: 0
6: 0
7: 0
8: 0
9: 0
10: 0
11: 0
ppm:
1: 208.9336573688492
2: 153.8100376399912
3: 136.9548804575541
4: 134.5884480174205
5: 127.2743508502364
6: 126.5228388126049
7: 123.8165819830844
8: 48.74270426301496
9: 32.31753922066989
10: 24.45272702583003
11: 11.58170032407751
COSY:
Intensity:
1: 0.8134951591491699
2: 1.574164390563965
3: 0.2207812666893005
4: 0.0933314710855484
5: 0.3139396905899048
6: 0.8830317854881287
7: 0.1004290208220482
Type:
1: 0
2: 0
3: 0
4: 0
5: 0
6: 0
7: 0
f1 (ppm):
1: 7.348744057732252
2: 7.447310850078518
3: 7.350210639609407
4: 2.605142644437138
5: 2.605891541783929
6: 1.001326068172147
7: 1.964488317301542
f2 (ppm):
1: 7.737737758780415
2: 7.566996222976494
3: 7.566996222976494
4: 3.308415120635955
5: 1.965567855644642
6: 1.965477164626156
7: 1.965097083513452
H1_1D:
Class:
1: ddq
2: td
3: dp
4: ddt
5: ddq
6: dd
7: dddd
8: dqd
9: m
10: t
H's:
1: 1
2: 1
3: 1
4: 1
5: 1
6: 1
7: 1
8: 1
9: 1
10: 3
Integral:
1: 1.000033224208112
2: 1.044540291933063
3: 1.030337786233437
4: 1.048615790009063
5: 1.051625801961403
6: 1.049047504685912
7: 1.047623487581841
8: 1.058717568990737
9: 1.082174127577414
10: 3.160296209296122
J's:
1: 0.574, 1.25, 7.69
2: 1.24, 7.42
3: 0.953, 7.68
4: 0.855, 7.22, 8.52
5: 0.777, 7.89, 17.1
6: 3.92, 17.1
7: 3.92, 4.59, 7.86, 9.14
8: 4.56, 7.5, 13.7
9: .nan
10: 7.42, 7.42
ppm:
1: 7.737906072649333
2: 7.567027089863733
3: 7.449204824899009
4: 7.349303067688013
5: 3.308352426774753
6: 2.812059483796793
7: 2.606421855689738
8: 1.965223914004773
9: 1.533649712037166
10: 1.001752588817867
H1_pureshift:
Intensity:
1: 0.4714591360601346
2: 0.7742668205783481
3: 0.7525589866381013
4: 0.8821427602143487
5: 2.738763319062329
6: 2.857940113970208
7: 1.208184667995994
8: 2.117586261845852
9: 1.806991948373088
10: 5.801662705629961
Type:
1: 0
2: 0
3: 0
4: 0
5: 0
6: 0
7: 0
8: 0
9: 0
10: 0
ppm:
1: 7.738317037494763
2: 7.567532179805442
3: 7.449581258386512
4: 7.349129475095356
5: 3.308679437958763
6: 2.812309654526748
7: 2.606526520581883
8: 1.965452325708671
9: 1.532180396102761
10: 1.001821902076419
HMBC:
Intensity:
1: 0.03238219022750854
2: 0.0161228384822607
3: 0.01698123849928379
4: 0.0807000994682312
5: 0.0313577800989151
6: 0.02967634797096252
7: 0.0139024443924427
8: 0.0150699932128191
9: 0.01846521161496639
10: 0.05258383601903915
11: 0.02995355054736137
12: 0.0426684282720089
13: 0.023663479834795
14: 0.01754710450768471
15: 0.06188980117440224
16: 0.01909291930496693
17: 0.07332679629325867
18: 0.0137866223230958
19: 0.02038756757974625
20: 0.01470457203686237
21: 0.003435649443417788
22: 0.007866300642490387
23: 0.002547277836129069
24: 0.04327566176652908
25: 0.01824538037180901
26: 0.03120999038219452
27: 0.0395892933011055
28: 0.02524148114025593
29: 0.0381791926920414
30: 0.01629587635397911
31: 0.01562971621751785
32: 0.007152247242629528
33: 0.02744573354721069
34: 0.01703412458300591
35: 0.2883979976177216
36: 0.1361498087644577
Type:
1: 0
2: 0
3: 0
4: 0
5: 0
6: 0
7: 0
8: 0
9: 0
10: 0
11: 0
12: 0
13: 0
14: 0
15: 0
16: 0
17: 0
18: 0
19: 0
20: 0
21: 0
22: 0
23: 0
24: 0
25: 0
26: 0
27: 0
28: 0
29: 0
30: 0
31: 0
32: 0
33: 0
34: 0
35: 0
36: 0
f1 (ppm):
1: 134.5537793157619
2: 153.7370790049119
3: 208.9639245366668
4: 126.5240390787587
5: 123.7884527970556
6: 153.9206818618219
7: 32.34306999766169
8: 137.0113724664344
9: 127.2596674358505
10: 134.6606311918781
11: 137.0915113735215
12: 48.77770804469969
13: 136.9268355678205
14: 126.5593822832416
15: 153.8654813617698
16: 24.4519070661565
17: 208.9329448985504
18: 153.8570462955456
19: 24.4979059530839
20: 48.78647067176841
21: 126.5856682826024
22: 137.023221274763
23: 134.5519343546135
24: 24.4177333924053
25: 11.6481548911204
26: 209.0903490562938
27: 32.32271055986736
28: 153.7633380356303
29: 32.12927507067344
30: 48.79358066930958
31: 209.0466470408419
32: 11.6299719915564
33: 208.9368506794067
34: 11.56343943273549
35: 48.77003817892794
36: 24.68951082510603
f2 (ppm):
1: 7.739081072734923
2: 7.739059485744913
3: 7.737701346272939
4: 7.567637235850333
5: 7.56654632869329
6: 7.56654632869329
7: 7.450009008259263
8: 7.44956698976257
9: 7.448954187158241
10: 7.448393284020789
11: 7.347454590227726
12: 3.310479993153229
13: 3.309900830653378
14: 3.309900830653378
15: 3.309760172323564
16: 3.308706688916356
17: 3.307703254322135
18: 2.813698044492167
19: 2.813109179294286
20: 2.813109179294286
21: 2.812836883622136
22: 2.812467814677838
23: 2.812467814677838
24: 2.606833314250037
25: 2.606672345179649
26: 2.606521544280026
27: 2.606511376109262
28: 2.606162450172059
29: 1.9668695430369
30: 1.966460574747271
31: 1.966457890995758
32: 1.964279410535918
33: 1.53236041616988
34: 1.532059048812357
35: 1.002675177275334
36: 1.001891598465666
HSQC:
Intensity:
1: 0.4917645454406738
2: 0.4680789709091187
3: 0.5304826498031616
4: 0.7418267726898193
5: -0.2879419922828674
6: -0.005584955215454102
7: 0.5183935165405273
8: -0.4160599112510681
9: -0.2256830930709839
10: 1.684660077095032
Type:
1: 0
2: 0
3: 0
4: 0
5: 0
6: 0
7: 0
8: 0
9: 0
10: 0
f1 (ppm):
1: 123.8337323956202
2: 134.5965624357195
3: 126.5161608056142
4: 127.2695589084211
5: 32.32275480793425
6: 32.32275480793425
7: 48.75260384447412
8: 24.42621553029936
9: 24.46333319880646
10: 11.59013571628115
f2 (ppm):
1: 7.737564351158939
2: 7.567158389420261
3: 7.448374359487117
4: 7.352275399932183
5: 3.30748707389514
6: 2.812951456977248
7: 2.606848512273122
8: 1.964517682293971
9: 1.532973524629702
10: 1.001844729650673
molecule:
smiles:
0: CCC1C(=O)c2ccccc2C1
Cellobiose:
C13_1D:
Annotation:
1: .nan
2: .nan
3: .nan
4: .nan
5: .nan
6: .nan
7: .nan
8: .nan
9: .nan
10: .nan
11: .nan
12: .nan
Area:
1: 2450.5
2: 2400.06
3: 2434.81
4: 2320.32
5: 2301.38
6: 2515.24
7: 2527.89
8: 1944.65
9: 3148.26
10: 2424.66
11: 2406.9
12: 2454.06
Flags:
1: None
2: None
3: None
4: None
5: None
6: None
7: None
8: None
9: None
10: None
11: None
12: None
Impurity/Compound:
1: .nan
2: .nan
3: .nan
4: .nan
5: .nan
6: .nan
7: .nan
8: .nan
9: .nan
10: .nan
11: .nan
12: .nan
Intensity:
1: 101.6
2: 82.0
3: 95.3
4: 86.8
5: 82.8
6: 76.5
7: 91.2
8: 67.7
9: 87.0
10: 60.3
11: 60.3
12: 63.3
Type:
1: Compound
2: Compound
3: Compound
4: Compound
5: Compound
6: Compound
7: Compound
8: Compound
9: Compound
10: Compound
11: Compound
12: Compound
Width:
1: 1.3
2: 1.61
3: 1.39
4: 1.5
5: 1.56
6: 1.88
7: 1.52
8: 1.73
9: 2.12
10: 2.45
11: 2.28
12: 2.18
ppm:
1: 100.91
2: 88.92
3: 76.06
4: 72.92
5: 71.97
6: 71.6
7: 70.71
8: 69.29
9: 69.28
10: 67.73
11: 61.53
12: 61.29
COSY:
Annotation:
1: .nan
2: .nan
3: .nan
4: .nan
5: .nan
6: .nan
7: .nan
8: .nan
9: .nan
10: .nan
11: .nan
12: .nan
13: .nan
14: .nan
Flags:
1: None
2: None
3: None
4: None
5: None
6: None
7: None
8: None
9: None
10: None
11: None
12: None
13: None
14: None
Impurity/Compound:
1: .nan
2: .nan
3: .nan
4: .nan
5: .nan
6: .nan
7: .nan
8: .nan
9: .nan
10: .nan
11: .nan
12: .nan
13: .nan
14: .nan
Intensity:
1: 4.52
2: 0.24
3: 0.01
4: 0.13
5: 0.05
6: 0.07
7: 1.96
8: 0.1
9: 0.17
10: 1.22
11: 2.87
12: 2.42
13: 0.2
14: 0.24
Type:
1: Compound
2: Compound
3: Compound
4: Compound
5: Compound
6: Compound
7: Compound
8: Compound
9: Compound
10: Compound
11: Compound
12: Compound
13: Compound
14: Compound
Volume:
1: 156.27
2: 13.89
3: 0.35
4: 9.84
5: 1.79
6: 2.49
7: 63.25
8: 2.78
9: 19.24
10: 83.4
11: 159.67
12: 126.19
13: 15.57
14: 9.52
Width f1:
1: 13.47
2: 19.07
3: 11.62
4: 31.55
5: 15.07
6: 16.18
7: 11.68
8: 12.02
9: 27.23
10: 13.89
11: 12.94
12: 12.99
13: 22.48
14: 10.6
Width f2:
1: 14.79
2: 17.46
3: 11.62
4: 13.56
5: 14.84
6: 13.05
7: 15.93
8: 13.51
9: 24.34
10: 28.45
11: 24.75
12: 23.16
13: 19.94
14: 21.45
f1 (ppm):
1: 4.99
2: 3.77
3: 4.99
4: 5.062
5: 4.926
6: 3.646
7: 4.493
8: 4.095
9: 3.973
10: 4.027
11: 3.647
12: 3.974
13: 3.648
14: 3.77
f2 (ppm):
1: 6.23
2: 5.419
3: 5.418
4: 5.128
5: 5.126
6: 5.058
7: 4.925
8: 4.455
9: 4.455
10: 4.371
11: 4.371
12: 4.094
13: 4.026
14: 3.974
H1_1D:
Class:
1: d
2: dd
3: t
4: m
5: dd
6: dd
7: d
8: dd
9: dd
10: dd
11: dd
12: ddd
13: dd
14: ddd
H's:
1: 1
2: 1
3: 1
4: 1
5: 1
6: 1
7: 1
8: 1
9: 1
10: 1
11: 1
12: 1
13: 1
14: 1
Integral:
1: 1.0
2: 1.0
3: 1.01
4: 1.03
5: 0.99
6: 1.04
7: 0.98
8: 0.96
9: 1.02
10: 0.98
11: 1.02
12: 0.98
13: 1.05
14: 0.99
J's:
1: 3.73
2: 9.26, 10.35
3: 9.38, 9.38
4: .nan
5: 3.76, 10.34
6: 7.94, 9.37
7: 7.95
8: 2.13, 12.25
9: 4.34, 12.50
10: 4.26, 12.26
11: 2.33, 12.47
12: 2.18, 4.29, 10.10
13: 9.27, 10.15
14: 2.33, 4.34, 9.98
Method:
1: Sum
2: Sum
3: Sum
4: Sum
5: Sum
6: Sum
7: Sum
8: Sum
9: Sum
10: Sum
11: Sum
12: Sum
13: Sum
14: Sum
Name:
1: A (d)
2: B (dd)
3: C (t)
4: D (m)
5: E (dd)
6: F (dd)
7: G (d)
8: H (dd)
9: I (dd)
10: J (dd)
11: K (dd)
12: L (ddd)
13: M (dd)
14: N (ddd)
Range:
1: 6.26 .. 6.20
2: 5.45 .. 5.38
3: 5.16 .. 5.10
4: 5.09 .. 5.02
5: 5.02 .. 4.96
6: 4.95 .. 4.87
7: 4.53 .. 4.48
8: 4.48 .. 4.43
9: 4.40 .. 4.34
10: 4.13 .. 4.06
11: 4.06 .. 4.00
12: 4.00 .. 3.94
13: 3.80 .. 3.74
14: 3.68 .. 3.61
Shift:
1: 6.23
2: 5.42
3: 5.13
4: 5.06
5: 4.99
6: 4.92
7: 4.49
8: 4.46
9: 4.37
10: 4.09
11: 4.03
12: 3.97
13: 3.77
14: 3.65
H1_pureshift:
Annotation:
1: .nan
2: .nan
3: .nan
4: .nan
5: .nan
6: .nan
7: .nan
8: .nan
9: .nan
10: .nan
11: .nan
12: .nan
13: .nan
Area:
1: 9.57
2: 14.49
3: 19.41
4: 20.0
5: 29.25
6: 34.17
7: 20.0
8: 20.0
9: 20.0
10: 20.0
11: 20.0
12: 20.0
13: 20.0
Flags:
1: None
2: None
3: None
4: None
5: None
6: None
7: None
8: None
9: None
10: None
11: None
12: None
13: None
Impurity/Compound:
1: .nan
2: .nan
3: .nan
4: .nan
5: .nan
6: .nan
7: .nan
8: .nan
9: .nan
10: .nan
11: .nan
12: .nan
13: .nan
Intensity:
1: 0.5
2: 0.8
3: 1.1
4: 1.0
5: 1.7
6: 2.0
7: 1.0
8: 1.0
9: 1.0
10: 1.0
11: 1.0
12: 1.0
13: 1.0
Type:
1: Compound
2: Compound
3: Compound
4: Compound
5: Compound
6: Compound
7: Compound
8: Compound
9: Compound
10: Compound
11: Compound
12: Compound
13: Compound
Width:
1: 1.76
2: 1.61
3: 1.46
4: 1.0
5: 1.16
6: 1.01
7: 1.0
8: 1.0
9: 1.0
10: 1.0
11: 1.0
12: 1.0
13: 1.0
ppm:
1: 6.23
2: 5.42
3: 5.13
4: 3.65
5: 4.99
6: 4.92
7: 4.49
8: 4.46
9: 4.37
10: 4.09
11: 4.03
12: 3.97
13: 3.77
HMBC:
Annotation:
1: .nan
2: .nan
3: .nan
4: .nan
5: .nan
6: .nan
7: .nan
8: .nan
9: .nan
10: .nan
11: .nan
12: .nan
13: .nan
14: .nan
15: .nan
16: .nan
17: .nan
18: .nan
19: .nan
20: .nan
21: .nan
22: .nan
Flags:
1: None
2: None
3: None
4: None
5: None
6: None
7: None
8: None
9: None
10: None
11: None
12: None
13: None
14: None
15: None
16: None
17: None
18: None
19: None
20: None
21: None
22: None
Impurity/Compound:
1: .nan
2: .nan
3: .nan
4: .nan
5: .nan
6: .nan
7: .nan
8: .nan
9: .nan
10: .nan
11: .nan
12: .nan
13: .nan
14: .nan
15: .nan
16: .nan
17: .nan
18: .nan
19: .nan
20: .nan
21: .nan
22: .nan
Intensity:
1: 0.02
2: 0.01
3: 0.02
4: 0.02
5: 0.0
6: 0.02
7: 0.03
8: 0.02
9: 0.01
10: 0.02
11: 0.02
12: 0.02
13: 0.02
14: 0.05
15: 0.03
16: 0.02
17: 0.02
18: 0.02
19: 0.03
20: 0.02
21: 0.01
22: 0.04
Type:
1: Compound
2: Compound
3: Compound
4: Compound
5: Compound
6: Compound
7: Compound
8: Compound
9: Compound
10: Compound
11: Compound
12: Compound
13: Compound
14: Compound
15: Compound
16: Compound
17: Compound
18: Compound
19: Compound
20: Compound
21: Compound
22: Compound
Volume:
1: 0.45
2: 0.27
3: 0.26
4: 0.3
5: 0.01
6: 0.31
7: 0.38
8: 0.26
9: 0.17
10: 0.3
11: 0.54
12: 0.66
13: 0.78
14: 1.22
15: 0.61
16: 0.42
17: 0.62
18: 0.5
19: 0.43
20: 0.21
21: 0.19
22: 0.42
Width f1:
1: 48.03
2: 54.23
3: 52.07
4: 51.13
5: 38.74