Deciphering the Metabolomics-Based Intervention of Yanghe Decoction on Hashimoto’s Thyroiditis
Table 2
Differential metabolites detected by mass spectrometry combined with gas phase.
ID
Peak2
Similarity
rt
Count
Mass
MEAN T
MEAN M
VIP
-value
Q-value
FOLDCHANGE
LOG_FOLDCHANGE
69
2-Hydroxybutanoic acid
923
5.90393,0
9
131
1.272515066
1.829157
1.299843399
0.030824766
0.054717746
0.695683796
−0.523496376
87
3-Hydroxybutyric acid
917
6.15207,0
9
147
25.48762597
38.1509
1.435772881
0.006906593
0.031058352
0.668074026
−0.581920125
228
L-malic acid
910
8.38126,0
9
73
15.02098304
24.18815
1.206850204
0.045844599
0.064707169
0.621005853
−0.68732123
407
Palmitoleic acid
903
11.4327,0
9
55
4.427715453
6.258029
1.236645983
0.049653209
0.067078325
0.707525543
−0.499145861
410
Palmitic acid
878
11.5306,0
9
117
20.90998716
28.73753
1.309850706
0.025056075
0.05026023
0.727619379
−0.458744127
68
Glycine 1
876
5.88319,0
9
102
3.920530889
5.969469
1.437149115
0.003623146
0.031058352
0.656763806
−0.606553473
144
glycerol
855
6.94956,0
9
205
14.73609113
22.11935
1.316507776
0.030374647
0.054407164
0.66620819
−0.585955005
234
Threitol
852
8.47978,0
9
217
0.320598289
0.534807
1.439750027
0.003284907
0.031058352
0.599465913
−0.738250374
273
Alpha-ketoglutaric acid
826
8.93667,0
9
73
4.392760756
7.040861
1.19046366
0.04958074
0.067035106
0.623895417
−0.680623882
172
Uracil
822
7.43667,0
9
241
0.382125402
0.661469
1.353053457
0.022060725
0.047455437
0.577691894
−0.791627843
184
Pelargonic acid
794
7.60111,0
9
215
0.046390864
0.07566
1.23255862
0.043826199
0.063362351
0.613151594
−0.705684289
222
Aminomalonic acid
791
8.28837,0
9
218
0.413476931
0.584889
1.244433147
0.031388031
0.055098631
0.706932665
−0.50035529
206
2-Deoxytetronic acid
780
8.01104,0
9
73
4.287775664
6.992805
1.380659529
0.007758549
0.031058352
0.613169609
−0.705641901
85
3-Hydroxypyridine
778
6.0817,0
9
152
0.233075193
0.349579
1.473437449
0.004190223
0.031058352
0.666731544
−0.584822111
127
4-Hydroxybutyrate
769
6.69919,0
9
233
0.018386599
0.032341
1.34064562
0.025110742
0.050307906
0.568527482
−0.814698006
427
heptadecanoic acid
745
11.985,0
9
117
0.110508121
0.168502
1.336703207
0.032082258
0.055556587
0.655828223
−0.608610108
197
Thymine
677
7.85356,0
9
270
0.043778381
0.066104
1.371605211
0.012906566
0.037801216
0.662263926
−0.59452182
110
Malonic acid 1
674
6.46348,0
9
141
0.120153186
0.212515
1.480974611
0.001576369
0.031058352
0.56538798
−0.822686883
99
Methyl phosphate
665
6.28585,0
9
241
0.115662474
0.211687
1.463936501
0.002727024
0.031058352
0.5463833
−0.872014707
207
Beta-alanine 2
643
8.03652,0
9
248
0.054056527
0.101364
1.421035491
0.014950627
0.039659996
0.533289189
−0.907010013
162
2,3-Dihydroxypyridine
633
7.28778,0
9
240
0.086432291
0.12972
1.393394351
0.006663844
0.031058352
0.666297891
−0.585760767
463
N-acetyl-5-hydroxytryptamine 1
590
13.2097,0
9
290
160.0062516
231.7193
1.303021085
0.041478731
0.061714361
0.690517501
−0.534250115
113
3-Aminoisobutyric acid 2
520
6.51726,0
9
57
0.32200107
0.496484
1.338967469
0.015637714
0.04020852
0.648562563
−0.624682345
307
1,2-Cyclohexanedione 4
517
9.492,0
8
205
0.101748813
0.181678
1.387571447
0.026616559
0.051576505
0.560051285
−0.836369152
216
Erythrose 1
514
8.18007,0
9
350
0.689931679
1.092036
1.272409468
0.028301472
0.052900868
0.631784782
−0.662494907
219
Capric acid
508
8.24689,0
9
117
0.161212023
0.274597
1.358543235
0.010727066
0.035339822
0.587086555
−0.768354878
146
2-Deoxyuridine
503
7.01356,0
3
81
0.000258002
0.659853
1.539040505
0.016123039
0.040576096
0.000390999
−11.32054852
377
D-altrose 2
487
10.8282,0
3
257
0.000258002
0.138383
1.541803731
0.000279156
0.031058352
0.0018644
−9.067072758
111
Methylmalonic acid
481
6.46941,0
9
226
0.210469269
0.423913
1.496235451
0.002203188
0.031058352
0.496491996
−1.010157634
285
Digitoxose 1
452
9.08156,0
3
73
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
246
trans-4-Hydroxy-L-proline 2
449
8.64244,0
3
186
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
88
Sulfuric acid
419
6.16896,0
9
281
0.759582216
1.140343
1.321189491
0.030078726
0.054199895
0.666099824
−0.586189695
218
2,4-Diaminobutyric acid 3
416
8.2337,0
9
103
0.177346978
0.279941
1.370608087
0.009107719
0.033074562
0.633516577
−0.658545725
425
d-Glucoheptose 1
412
11.9031,0
7
319
0.012258146
0.021077
1.315429516
0.039316399
0.060377704
0.581574962
−0.781962934
501
Isomaltose 2
410
15.118,0
7
73
0.21680148
0.330811
1.462708603
0.005347921
0.031058352
0.655363457
−0.609632863
211
N-acetyl-L-leucine 2
406
8.12433,0
8
86
0.058678762
0.087162
1.447579125
0.011125631
0.035834826
0.673218373
−0.570853545
309
L-homoserine 3
396
9.52289,0
6
290
0.052160115
0.075824
1.481796159
0.00209498
0.031058352
0.687909761
−0.539708769
77
2-Ketovaleric acid 2
393
5.97089,0
9
89
0.148017445
0.248358
1.44720369
0.004315057
0.031058352
0.595983832
−0.746654902
238
4-Acetamidobutyric acid 2
387
8.55919,0
9
174
0.262681494
0.414491
1.304395218
0.023923344
0.049245254
0.633744092
−0.658027703
343
Biuret 2
385
10.0571,0
6
171
0.131112438
0.11193
1.298491114
0.038783781
0.060035166
1.171379459
0.228208501
149
O-acetylserine 2
384
7.08467,0
3
116
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
170
Oxamide
382
7.37756,0
9
116
0.638063028
0.963743
1.375059784
0.010946865
0.035615566
0.66206751
−0.594949762
193
Resorcinol
364
7.74837,0
9
240
0.1893703
0.270561
1.422135343
0.028840031
0.053304636
0.699917794
−0.514742608
34
2-Ketobutyric acid 2
359
5.37696,0
9
174
3.895398713
6.310969
1.452753771
0.003819666
0.031058352
0.617242587
−0.69609049
495
Maltose
344
14.4673,0
3
204
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
506
Ergosterol
339
17.6037,0
7
129
0.038142477
0.170062
1.152056064
0.040476247
0.061105175
0.224285234
−2.156593449
290
D-erythronolactone 2
338
9.18748,0
9
244
0.233520567
0.335404
1.338741737
0.015238113
0.03989368
0.696237385
−0.522348811
417
Sinapyl alcohol 1
331
11.7691,0
3
241
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
416
N-acetyl-D-galactosamine 1
329
11.7478,0
3
202
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
114
3-Methylamino-1,2-propanediol 1
327
6.52733,0
9
116
0.145928713
0.251951
1.487710076
0.000575224
0.031058352
0.579194579
−0.787879996
92
4-Hydroxypyridine
326
6.20052,0
9
141
0.489927793
0.795927
1.451323971
0.002465951
0.031058352
0.615543839
−0.700066486
251
Cytosine
322
8.68941,0
9
314
2.509840552
4.082056
1.283159978
0.021963317
0.047357392
0.614847194
−0.701700187
507
Cholestane-3,5,6-triol, (3?5?6?-
321
18.7661,0
9
57
0.885146653
2.002186
1.387564892
0.006905578
0.031058352
0.442090187
−1.177587384
295
2-Carboxybenzaldehyde
318
9.29889,0
3
448
0.000258002
0.040566
1.54194144
0.001888566
0.031058352
0.006360115
−7.296731326
486
Alizarin
296
13.9349,0
3
192
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
255
Maleamate 2
272
8.72638,0
7
244
0.017984542
0.083238
1.133918922
0.023097427
0.048471018
0.216061427
−2.210486564
169
4-Acetylbutyric acid 2
265
7.37059,0
9
71
0.880439414
1.444854
1.436770641
0.018764895
0.043859407
0.60936233
−0.714627777
1
Analyte 1
0
4.85415,0
9
220
0.143627588
0.206994
1.412512528
0.009375416
0.03347991
0.693874841
−0.527252637
2
Analyte 2
0
4.86659,0
9
221
0.939179789
1.482562
1.223187422
0.048539846
0.066406466
0.633484237
−0.658619373
4
Analyte 4
0
4.906,0
9
127
25.04838891
40.41622
1.427277713
0.024022642
0.049336351
0.619760853
−0.690216464
9
Analyte 9
0
4.95133,0
9
56
0.076008724
0.130549
1.387105878
0.006481408
0.031058352
0.582225673
−0.780349639
13
Analyte 13
0
5.01281,0
9
281
0.519158543
0.88159
1.415956277
0.00432766
0.031058352
0.588888971
−0.763932441
14
Analyte 15
0
5.05415,0
9
89
0.126686366
0.194385
1.370732385
0.011314269
0.036061485
0.651727984
−0.617658153
15
Analyte 16
0
5.06096,0
9
71
0.14247583
0.254596
1.382415691
0.025128313
0.050323204
0.559614273
−0.837495336
16
Analyte 17
0
5.10467,0
9
248
0.189236239
0.277412
1.185862123
0.046349455
0.065033621
0.682149873
−0.551839351
17
Analyte 18
0
5.1217,0
9
71
0.23537597
0.369089
1.285237347
0.028223069
0.052841325
0.63772183
−0.649000828
21
Analyte 22
0
5.17593,0
9
160
0.117336438
0.227376
1.396764148
0.014713146
0.039462234
0.516045471
−0.954429902
26
Analyte 27
0
5.21607,0
9
207
1.534123014
2.442395
1.406790033
0.005116932
0.031058352
0.628122392
−0.670882394
28
Analyte 29
0
5.28378,0
9
318
0.490583082
0.81612
1.436795045
0.003319147
0.031058352
0.601116114
−0.7342844
29
Analyte 30
0
5.28985,0
9
141
0.424192495
0.699525
1.423841019
0.023362325
0.048722604
0.606400455
−0.72165726
31
Analyte 32
0
5.306,0
9
82
0.113890123
0.158043
1.300767064
0.041070167
0.061468223
0.720626315
−0.472676759
35
Analyte 36
0
5.38238,0
7
265
0.096659841
0.140997
1.323588558
0.026344832
0.051353772
0.685547745
−0.544670949
42
Analyte 43
0
5.50956,0
6
318
0.053147962
0.116636
1.389043774
0.004972626
0.031058352
0.45567417
−1.133925502
43
Analyte 44
0
5.53119,0
9
83
1.092646683
1.899617
1.374864683
0.014404096
0.039198218
0.575193161
−0.797881572
45
Analyte 46
0
5.57133,0
9
173
0.040681195
0.061956
1.280531443
0.032539528
0.055851534
0.656616292
−0.606877547
53
Analyte 54
0
5.69844,0
3
72
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
60
Analyte 61
0
5.77652,0
9
187
0.411739097
0.640732
1.381876488
0.034261264
0.056916913
0.642607665
−0.637989906
61
Analyte 62
0
5.78067,0
9
89
0.196207665
0.280779
1.249714074
0.032407158
0.055766689
0.698796716
−0.517055267
65
Analyte 66
0
5.85193,0
9
258
1.102739869
1.898571
1.45940324
0.002841114
0.031058352
0.58082638
−0.783821116
66
Analyte 67
0
5.86748,0
9
245
0.75141187
1.042003
1.340855538
0.014720908
0.039468767
0.721122764
−0.471683209
70
Analyte 71
0
5.91167,0
8
83
0.124600132
0.21066
1.460188
0.005923432
0.031058352
0.5914747
−0.757611636
71
Analyte 72
0
5.917,0
8
206
0.109884171
0.15268
1.26573403
0.041287114
0.061599284
0.719702949
−0.474526526
79
Analyte 80
0
5.97948,0
9
130
0.06545618
0.103826
1.457571818
0.002601319
0.031058352
0.630443919
−0.665560052
83
Analyte 84
0
6.06822,0
9
89
0.629883615
0.857153
1.348964908
0.02146227
0.046845666
0.734855621
−0.444467266
86
Analyte 87
0
6.1057,0
9
355
0.013100601
0.023343
1.464859492
0.002920262
0.031058352
0.561219926
−0.833361863
94
Analyte 95
0
6.23356,0
9
322
0.091050422
0.141299
1.335935817
0.013050372
0.037944549
0.644383212
−0.634009188
96
Analyte 97
0
6.25607,0
9
221
0.273334486
0.505144
1.382718281
0.018461158
0.043496426
0.541101922
−0.88602773
97
Analyte 98
0
6.26304,0
9
267
0.052183801
0.081353
1.339044648
0.021887851
0.047281114
0.641446738
−0.640598617
98
Analyte 99
0
6.28007,0
9
152
1.243281284
1.731247
1.362450345
0.018110888
0.04307052
0.718142143
−0.477658667
100
Analyte 101
0
6.35356,0
9
211
0.149975112
0.243234
1.269434425
0.034442556
0.057025121
0.6165884
−0.697620347
101
Analyte 102
0
6.37207,0
9
221
0.126068615
0.229719
1.369812092
0.014918915
0.039633839
0.548793895
−0.865663663
112
Analyte 114
0
6.51,0
3
207
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
124
Analyte 126
0
6.667,0
4
159
0.005980118
0.035398
1.206743852
0.007595819
0.031058352
0.168941731
−2.565402355
132
Analyte 134
0
6.76096,0
9
102
0.087156126
0.13135
1.424413383
0.004694475
0.031058352
0.663543315
−0.591737451
135
Analyte 137
0
6.83089,0
9
108
0.197475333
0.322281
1.394014594
0.009483719
0.033640096
0.612743258
−0.70664539
138
Analyte 140
0
6.86778,0
9
319
1.873157639
3.114122
1.418362299
0.007847303
0.031058352
0.601504164
−0.73335337
147
Analyte 149
0
7.02956,0
9
299
230.5117654
328.7347
1.368501132
0.014450612
0.039238447
0.70120909
−0.512083397
150
Analyte 152
0
7.08911,0
3
108
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
168
Analyte 170
0
7.36319,0
9
221
0.038675613
0.064306
1.425299204
0.003779737
0.031058352
0.601426746
−0.733539068
174
Analyte 176
0
7.44822,0
3
174
0.000258002
0.000388
1.382297717
0.007898488
0.031058352
0.664566179
−0.589515221
176
Analyte 178
0
7.4663,0
9
300
0.14066929
0.25431
1.397799484
0.009390264
0.033501999
0.553141309
−0.854280007
183
Analyte 185
0
7.57178,0
9
241
0.034659852
0.05353
1.278909492
0.022639121
0.048028239
0.647485316
−0.62708062
188
Analyte 190
0
7.65457,0
7
152
0.007184055
0.027339
1.117506783
0.048028223
0.066091974
0.262776377
−1.92809251
210
Analyte 212
0
8.07785,0
9
327
0.058009466
0.101589
1.381321063
0.008796901
0.032586355
0.571020535
−0.808385465
213
Analyte 215
0
8.15637,0
9
302
0.064257101
0.098722
1.246277713
0.028098654
0.052746433
0.650889175
−0.619516174
215
Analyte 217
0
8.16556,0
9
281
0.039345122
0.080491
1.374905261
0.003686217
0.031058352
0.48881664
−1.032634697
227
Analyte 229
0
8.36156,0
9
341
0.052448759
0.086946
1.325218816
0.017092886
0.041786174
0.603232561
−0.72921379
229
Analyte 231
0
8.40367,0
8
100
0.203180031
0.32939
1.341979958
0.013693148
0.038560536
0.616837794
−0.697036932
237
Analyte 240
0
8.54081,0
9
337
0.25036522
0.455655
1.366777246
0.036832395
0.058732065
0.549461995
−0.863908397
253
Analyte 256
0
8.70644,0
9
292
0.357528929
0.515931
1.21938121
0.048453083
0.066353391
0.692978537
−0.529117425
256
Analyte 259
0
8.74333,0
8
245
0.048845708
0.090829
1.326629434
0.009723922
0.033987829
0.537777275
−0.894919303
259
Analyte 262
0
8.78319,0
9
263
0.13088251
0.231069
1.344860566
0.044434442
0.063774445
0.566422421
−0.820049721
267
Analyte 270
0
8.88467,0
9
71
0.11227297
0.204138
1.433063266
0.00608667
0.031058352
0.549984911
−0.862536055
345
Analyte 350
0
10.0673,0
5
292
0.000258002
0.063722
1.539628212
0.004952684
0.031058352
0.004048846
−7.948273624
364
Analyte 369
0
10.4758,0
3
55
0.000258002
0.063552
1.542224923
0.016254112
0.040672706
0.004059669
−7.944422022
393
Analyte 400
0
11.1802,0
6
217
0.061713649
0.161587
1.405655109
0.013522845
0.038401138
0.38192255
−1.38864799
435
Analyte 442
0
12.219,0
4
67
0.005692675
0.030499
1.184497207
0.039424771
0.060446736
0.186653558
−2.421565088
455
Analyte 463
0
12.8955,0
9
232
3.442379815
4.609231
1.359547429
0.025385868
0.050546071
0.746844736
−0.421119747
487
Analyte 495
0
13.9389,0
6
259
0.013690852
0.027019
1.401570503
0.023138199
0.048509945
0.506703381
−0.98078664
503
Analyte 511
0
15.8464,0
9
357
0.080572597
0.145165
1.270859236
0.035617861
0.057880623
0.555041297
−0.849332977
ID
The unique data number of the substance in this qualitative analysis
Peak
The name of the substance obtained by qualitative analysis
Similarity
The matching degree between the substance and the substance in the standard library in qualitative analysis, and the value is [0, 1000]
rt
Chromatographic retention time of the substance
Count
The number of times the substance was detected in all experimental groups
Mass
Material characteristics Mass charge ratio of ions
MEAN OO
The mean of the relative quantitative value of the substance in one of the experimental groups within the group comparison
MEAN XX
The mean of the relative quantitative value of the substance in the other experimental group within the group comparison
VIP
The substance in the group was compared to the OPLS-DAmodel obtained by the variable projection significance
-value
The p-value obtained by the t-test of this substance in the group comparison, p-value = probability of hypothesis being correct but rejected = number of negative results/total number of results, is a test probability against the sample data
Q-value
The hypothesis test statistic (p-value) is the result after the correction of multiple hypothesis test. Q-value = the probability of being rejected but correct = the number of false-positive results/the number of presumed positive results. It is a test probability of the inference obtained from statistical test and the re-statistics of p-value
FOLD CHANGE
The substance in this group was compared with the multiple relationship between the two groups of experiments
