Clustering data with hclust algorithm for (Study ST003302)

Reversed phase NEGATIVE ION MODE (Analysis AN005410)
MetaboliteStructureF1F2F3
PSEUDOURIDINEME8658000.003.681.32
2-ACETAMIDOPENTANEDIOIC ACIDME8658030.003.791.20
N-ACETYLASPARTIC ACIDME8657970.003.821.18
N-ACETYLTHREONINEME8657980.013.291.68
2-ACETAMIDOPROPIONIC ACIDME8657490.023.311.55
(2R,3S,4S,5R)-2,3,4,5,6-PENTAHYDROXYHEXANALME8657440.003.391.61
PSICOSEME8657370.003.391.61
(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYHEXANE-1,2,3,5,6-PENTOLME8657600.003.381.62
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACIDME8657850.003.371.62
ADIPIC ACIDME8657610.043.441.40
(2R,3S,4S,5R,6R)-2-METHYLOL-6-[[(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(1R)-4-(3-HYDROXYBUTYL)-3,5,5-TRIMETHYL-CYCLOHEX-3-EN-1-YL]OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOLME8658230.013.581.36
ADENOSINEME8657960.003.521.48
CITRIC ACIDME8657470.003.551.44
DEOXYURIDINEME8657530.003.571.43
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACIDME8657480.003.141.86
2-HYDROXYBUTANEDIOIC ACIDME8657360.002.772.22
(2R)-2-[[(2S)-2-AMINO-3-METHYL-BUTANOYL]AMINO]OXYSUCCINIC ACIDME8657880.002.772.22
(2S,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-[(2S,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANALME8658170.103.840.21
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANALME8658190.113.480.42
4-BENZOYLOXYBENZOIC ACIDME8658260.003.190.20
3-HYDROXYDECANOIC ACIDME8657761.043.330.49
CITRACONIC ACIDME8657770.563.670.58
ITACONIC ACIDME8657500.563.670.58
2,2-DIMETHYL-SUCCINIC ACIDME8657430.473.320.63
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACIDME8658090.543.030.70
N-ACETYLVALINEME8658220.523.050.51
3-(3-HYDROXYPHENYL)CARBONYLOXY-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTANE-2-CARBOXYLATEME8658330.734.150.03
DIDECYL HYDROGEN PHOSPHATEME8658280.004.560.43
4-HYDROXY-BUTYRIC ACIDME8658050.004.620.37
(2R,3R,3AR,6S,6AR)-2,3,6-TRIHYDROXY-3,3A,6,6A-TETRAHYDRO-2H-FURO[3,2-B]FURAN-5-ONEME8657950.004.600.40
THREONIC ACIDME8657450.004.600.40
(1S,4S,8R,14S)-11-ETHYL-12-KETO-7,9,13-TRIOXATETRACYCLO[6.5.1.01,10.04,14]TETRADECA-2,5-DIENE-5-CARBOXYLIC ACIDME8658200.034.500.44
2-DIPHENYLPHOSPHORYLHYDROQUINONEME8658240.004.500.50
2-FORMAMIDO-4-(METHYLTHIO)BUTYRIC ACIDME8657550.004.480.52
(2R)-2-HYDROXY-2-METHYLBUTANEDIOIC ACIDME8658120.024.860.01
SUCCINIC ACIDME8657860.004.980.02
2-HYDROXYPENTANEDIOIC ACIDME8657780.084.640.08
(2R)-2,3-DIHYDROXYPROPANOIC ACIDME8657570.014.710.25
D-ARABINO-HEX-2-ULOSONIC ACIDME8658080.004.790.20
HOMOGENTISIC ACIDME8657820.004.760.24
2-METHYL-GLUTARIC ACIDME8657670.263.650.79
2-[2-[2-(CARBOXYMETHOXY)ETHOXY]ETHOXY]ACETIC ACIDME8658210.003.940.64
4-ACETAMIDOBUTANOIC ACIDME8657590.143.760.75
CYCLOHEXANE-1,3-DICARBOXYLIC ACIDME8658320.163.890.67
CYCLOHEXANE-1,4-DICARBOXYLIC ACIDME8658270.163.900.67
6-AMINO-2-SULFANYL-1H-PYRIMIDIN-4-ONEME8658130.004.020.98
9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-3H-PURIN-6-ONEME8657650.003.981.02
2-KETO-3,3-DIMETHYL-BUTYRIC ACIDME8657810.004.160.81
4-OXO-HEXANOIC ACIDME8658180.004.180.82
3-KETO VALERIC ACIDME8657750.014.120.84
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATEME8657690.004.130.87
6-N-BUTANOYL-2^-O-BUTANOYLADENOSINE 3^,5^-(HYDROGEN PHOSPHATE)ME8657710.004.150.85
12R-HETEME8658160.024.040.91
3,4-DIHYDROXYPHENYLGLYCOLME8657890.004.100.90
KETOISOVALERIC ACIDME8658020.024.070.86
4-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-2,3-DIHYDROXY-2-METHYL-BUTYRIC ACIDME8658290.084.290.51
MONOISOBUTYL PHTHALIC ACIDME8658040.094.220.51
(Z)-2-OCTYLPENT-2-ENEDIOIC ACIDME8657920.104.210.51
LEUCINIC ACIDME8657510.064.170.60
SALICYLIC ACIDME8657630.094.130.51
TRAUMATIC ACIDME8657520.024.390.53
3,5A,6A,9-TETRAHYDROXYTETRAHYDRO-2H,8AH-FURO[2^,3^:4,5]FURO[3,4-B]FURO[3^,2^:2,3]FURO[3,4-E][1,4]DIOXINE-5,7(5AH,6AH)-DIONEME8657900.004.410.59
2-AMINO-5-CHLORO-4-METHYL-BESYLIC ACIDME8658100.004.410.58
3,4-DIMETHYLBESYLIC ACIDME8658310.004.420.58
URIDINEME8657730.004.360.63
2-(3,4-DIHYDROXYPHENYL)ACETAMIDEME8657990.004.390.61
2-[3-METHOXY-4-(SULFOOXY)PHENYL]ACETIC ACIDME8657790.004.380.62
2-HYDROXY-3-METHYLBUTANOIC ACIDME8657540.034.260.69
3,4-DIHYDROXYBENZENEACETIC ACIDME8657410.014.320.67
KETOLEUCINEME8657380.014.270.66
N-ACETYL-D-PHENYLALANINEME8657400.014.290.68
N-ACETYLLEUCINEME8657620.014.290.67
N-ACETYLTYROSINEME8657390.004.210.79
2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACIDME8657460.004.220.78
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACIDME8657420.004.220.77
3-SUCCINOYLPYRIDINEME8657830.004.260.73
HIPPURIC ACIDME8657560.004.240.74
(3S,4R,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYOXOLAN-2-ONEME8658060.051.053.86
SULFOACETIC ACIDME8657660.001.023.97
VITAMIN CME8657700.002.252.75
XANTHOSINEME8658070.002.042.94
D-GLUTAMINEME8657640.001.833.13
PHENYLBUTYRYLGLUTAMINEME8658340.001.833.13
4-DODECYLBENZENE-1-SULFONIC ACIDME8657870.930.120.12
METHYLMALONIC ACIDME8658151.460.550.38
METHYLSUCCINIC ACIDME8658111.570.130.36
4-(1-BUTYLHEPTYL)BESYLIC ACIDME8657741.021.032.08
ARABINOSEME8658010.161.080.88
DIBUTYL PHTHALATEME8657720.841.530.95
2,4-DIHYDROXYHEPTADEC-16-EN-1-YL ACETATEME8657930.911.051.11
4-(1-PROPYLHEPTYL)BESYLIC ACIDME8657911.000.981.05
3-CHLORO-5-METHYL-PYROCATECHOLME8658301.291.570.30
GALACTURONIC ACIDME8657801.631.740.15
(Z)-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYOCT-5-ENOIC ACIDME8657840.462.020.69
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHANOIC ACIDME8658140.712.460.47
SUBERIC ACIDME8657580.662.390.87
9-GLYCERYLOXY-9-KETO-PELARGONIC ACIDME8657680.672.320.85
AZELAIC ACIDME8657350.672.320.85
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATEME8657943.150.290.23
PHOSPHORIC ACIDME8658252.350.431.99

Factors:

F1Sample type:aCSF | Dialysate concentration:N/A
F2Sample type:Dialysate | Dialysate concentration:10x
F3Sample type:Dialysate | Dialysate concentration:1x
Data matrix
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