Clustering data with hclust algorithm for (Study ST000823)

(Analysis AN001306)
MetaboliteStructureF1F2F3
INOSINE (M-H)-ME2207350.220.055.42
N-ACETYLNEURAMINIC ACID (M-H)-ME2207610.482.870.72
1-METHYLURIC ACID (M-H)-ME2206690.331.67NA
RIBOSE (M+Cl)-ME2207790.431.57NA
4-ACETAMINOPHEN SULFATE (M-H)-ME2206800.081.870.60
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-ME220770NA1.740.26
TRICARBALLYLIC ACID (M-H)-[-H2O]ME220791NA1.730.27
DEHYDROASCORBIC ACID (M-H)-ME2207070.87NA1.13
ISOLEUCINE (M-H)-ME2207391.72NA0.64
N-ACETYL-L-LEUCINE (M-H)-ME2207581.55NA0.73
MYRISTOLEIC ACID (M-H)-ME2207531.15NA0.95
24:0 SM (D18:1/24:0) (M+Cl)-ME2206761.25NA0.83
CORTICOSTERONE (M+Cl)-ME2207021.37NA0.88
DEHYDROEPIANDROSTERONE SULFATE (M-H)-ME2207082.880.030.39
NERVONIC ACID (M-H)-ME2207642.460.220.54
DEOXYCHOLIC ACID (M+Cl)-ME2207092.10NA0.45
DEOXYCHOLIC ACID (M-H)-ME2207102.35NA0.32
KYNURENINE (M-H)-ME2207402.26NA0.37
BILIVERDIN (M-H)-ME2206961.690.31NA
N-ACETYLGLYCINE (M-H)-ME2207601.860.740.83
TRYPTOPHAN (2M-H)-ME2207941.690.680.82
CHOLIC ACID (M+Cl)-ME2206972.010.390.60
L-CARNITINE (M+Cl)-ME2207422.020.620.68
CHOLIC ACID (M-H)-ME2206981.830.560.61
CITRULLINE (M-H)-ME2207011.870.540.79
GLUTAMIC ACID (M-H)-ME2207180.260.371.69
URIDINE (M+Cl)-ME2208000.280.232.11
5-OXOPROLINE (M-H)-ME2206860.500.432.25
ISOCITRIC ACID (M-H)-ME2207380.270.562.17
L-ARGININE (M-H)-ME220741NA1.170.83
XANTHINE (M-H)-ME220803NA1.460.77
INOSINE 5^-DIPHOSPHATE (M-H)-ME220736NA0.471.26
N-ACETYL-ASPARTIC ACID (M-H)-ME220754NA0.921.04
STACHYOSE (M+Cl)-ME220783NA0.961.04
AZELAIC ACID (M-H)-ME220694NA0.811.19
GLUTARIC ACID (M-H)-ME220720NA0.851.15
1-METHYLXANTHINE (M-H)-ME2206700.781.22NA
5-HYDROXYTRYPTOPHAN (M-H)-ME2206850.881.540.79
3-METHYLXANTHINE (M-H)-ME2206790.691.670.59
ADENOSINE (M+Cl)-ME2206880.771.400.51
ALLANTOIN (M-H)-ME2206901.191.070.29
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-ME2206781.421.410.58
PANTOTHENIC ACID (M-H)-ME2207731.321.400.76
ADIPIC ACID (M-H)-ME2206891.171.140.85
HOMOVANILLIC ACID (2M-H)-ME2207290.981.250.77
L-METHIONINE SULFOXIMINE (M-H)-ME2207441.440.980.72
THEOPHYLLINE (M-H)-ME2207891.211.050.61
GLYCOCHOLIC ACID (M-H)-ME2207221.480.321.36
OLEIC ACID (M-H)-ME2207660.960.481.58
CORTISOL (M+Cl)-ME2207030.970.311.73
LINOLEIC ACID (M-H)-ME2207490.990.271.75
CIS-11-EICOSENOIC ACID (M-H)-ME2206991.070.291.62
16:0 LYSO PC (M+Cl)-ME2206710.980.391.64
PALMITOLEIC ACID (M-H)-ME2207721.020.351.62
GERANYLGERANYL DIPHOSPHATE (M-H)-ME2207151.140.291.43
GLUCOSE (M+Cl)-ME2207171.190.131.61
ARACHIDONIC ACID (M-H)-ME2206930.840.661.55
GLUTAMINE (M-H)-ME2207190.650.411.47
18:0 LYSO-PE (M-H)-ME2206731.350.590.95
ERUCIC ACID (M-H)-ME2207141.310.760.83
TRICOSANOIC ACID (M-H)-ME2207921.300.660.73
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-ME2206911.120.571.35
PHYTANIC ACID (M-H)-ME2207751.120.521.33
O-SUCCINYL-L-HOMOSERINE (M-H)-ME2207651.000.561.29
DOCOSAHEXAENOIC ACID (M-H)-ME2207111.070.611.29
HEPTADECANOIC ACID (M-H)-ME2207261.030.611.35
TRYPTOPHAN (M-H)-ME2207950.900.801.33
N-ACETYL-D-GLUCOSAMINE (M+Cl)-ME2207550.950.741.23
LAURIC ACID (M-H)-ME2207471.000.791.21
MYRISTIC ACID (M-H)-ME2207520.950.821.25
OXALOACETIC ACID (M-H)-[-H2O]ME2207680.961.001.06
EPIBRASSINOLIDE [ISTD] (M+Cl)-ME2207131.001.001.00
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-ME2207450.990.991.03
STEARIC ACID (M-H)-ME2207840.990.971.04
ZEATIN [ISTD] (M+Cl)-ME2208051.070.920.99
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-ME2207461.020.971.01
L-HISTIDINE (M-H)-ME2207431.040.970.99
ZEATIN [ISTD] (M-H)-ME2208061.040.960.99
N-ACETYL-DL-METHIONINE (M-H)-ME2207560.960.951.10
ARACHIDIC ACID (M-H)-ME2206920.990.911.10
HIPPURIC ACID (M-H)-ME2207281.020.911.07
N-ACETYL-L-ALANINE (M-H)-ME2207570.940.851.19
PALMITIC ACID (M-H)-ME2207710.960.901.15
DUMP (M-H)-ME2207121.300.890.93
HEXACOSANOIC ACID (M-H)-ME2207271.210.970.92
CREATINE (M-H)-ME2207051.110.651.03
RAFFINOSE (M+Cl)-ME2207781.110.691.03
BEHENIC ACID (M-H)-ME2206951.180.821.00
LIGNOCERIC ACID (M-H)-ME2207481.180.790.97
SUCROSE (M+Cl)-ME2207870.501.171.55
CITRIC ACID (M-H)-ME2207000.490.921.56
TYROSINE (M-H)-ME2207960.500.971.52
GLUCONIC ACID (M-H)-ME2207160.460.661.61
SUCCINIC ACID (M-H)-ME2207860.570.841.73
5-HYDROXY OMEPRAZOLE (M-H)-ME2206840.731.001.36
PHENYLALANINE (M-H)-ME2207740.641.101.32
HYODEOXYCHOLIC ACID (M-H)-ME2207300.830.981.26
CORTISONE (M+Cl)-ME2207040.791.101.18
URIC ACID (M-H)-ME2207990.731.101.26
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-ME2206770.661.290.94
SEBACIC ACID (M-H)-ME2207810.671.131.02
SUBERIC ACID (M-H)-ME2207850.701.261.12
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-ME2206750.481.491.02
2-DEOXY-D-GLUCOSE (M+Cl)-ME2206740.491.331.35
CYSTINE (M-H)-ME2207060.401.221.15

Factors:

F1Diagnosis:IPMN | Dysplasia:LGD
F2Diagnosis:MCN | Dysplasia:LGD
F3Diagnosis:SCA | Dysplasia:N/A
Data matrix
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