Clustering data with hclust algorithm for Stool metabolites of known identity profiled using hybrid nontargeted methods (part-I) (Study ST001519)

HILIC NEGATIVE ION MODE (Analysis AN002527)
MetaboliteStructureF1F2F3F4F5F6F7F8F9F10F11F12F13F14F15F16F17F18F19F20F21F22F23F24F25F26F27F28F29F30F31
Salicyluric acidME3673250.150.800.40NA0.340.060.110.26NA0.161.682.0516.180.230.130.900.120.350.150.065.020.070.410.100.050.380.060.490.580.060.39
SorbitolME3672640.020.700.130.011.680.391.480.180.011.761.460.040.380.160.026.340.030.130.050.036.410.031.890.120.014.630.020.290.110.023.33
CorticosteroneME3672520.28NANA0.14NA6.01NANA1.15NA0.232.350.640.100.430.072.720.930.871.06NA0.63NANANANA1.300.080.070.23NA
PyrocatecholME3672581.38NANA0.05NA10.22NANA0.090.070.230.620.890.740.36NA1.210.200.840.32NA2.370.100.220.21NA0.330.120.180.35NA
Caprylic acidME3672790.110.170.150.400.480.620.130.160.560.261.680.290.630.193.200.037.890.032.260.231.930.110.040.03NANA0.320.040.020.08NA
TaurineME3672850.290.210.211.270.450.061.601.390.230.232.300.091.161.250.370.100.361.301.660.600.132.442.764.724.990.121.150.991.081.360.29
Benzoic acidME3673000.400.650.24NANA0.86NANANANA0.416.660.670.400.930.220.780.430.600.59NA3.59NA0.400.77NA0.460.430.460.90NA
Hippuric acidME3672970.022.270.94NA2.81NA0.540.24NA1.280.397.020.57NA0.650.44NANANANA0.12NA0.420.25NA1.61NA0.850.58NA1.83
Orotic acidME3673130.190.500.470.090.991.410.710.231.100.731.091.990.020.052.340.161.570.040.122.090.120.290.130.100.373.481.720.570.150.514.07
Propionic acidME367295NA0.580.39NA0.720.380.490.410.240.580.540.330.330.230.32NA0.730.450.420.670.930.220.46NA0.183.020.320.380.180.336.76
Quinic acidME3673080.120.000.000.210.081.160.020.010.160.061.320.051.421.050.333.340.300.430.370.574.721.560.670.161.294.200.520.710.600.274.00
Myo-inositolME3672690.180.630.470.030.740.110.710.480.050.641.000.182.980.880.081.230.262.301.110.152.590.112.291.470.053.760.141.831.290.182.95
Glucose/Fructose/GalactoseME3672631.020.650.120.180.881.150.220.170.381.111.600.780.751.160.761.531.131.021.381.041.880.980.720.770.753.491.050.560.620.872.15
Lactose/Sucrose/TrehaloseME3672680.551.050.420.061.170.330.670.380.180.711.221.001.291.130.452.100.410.720.470.302.340.261.100.810.324.660.791.200.690.274.17
Homovanillic acidME3673100.610.802.730.200.151.231.531.810.460.100.960.530.344.570.360.100.882.061.400.570.254.310.930.280.730.240.892.520.610.840.26
AdenineME3672660.260.280.751.120.080.710.460.921.230.080.421.910.200.391.550.095.590.420.525.540.100.800.140.231.040.201.170.490.910.780.12
3-MethylxanthineME3672753.080.020.02NANA1.76NANA0.20NA0.230.824.880.680.362.120.461.250.890.890.361.44NANA0.12NA0.760.180.110.150.16
CystathionineME367324NANANANANA1.330.56NANA0.710.190.984.510.290.640.270.610.912.970.521.22NA0.240.36NA0.260.472.840.210.830.32
4-HydroxybenzaldehydeME3672670.622.150.974.130.320.991.701.494.080.321.590.550.370.320.800.250.860.370.410.500.261.550.960.771.070.090.660.730.571.510.19
Aminoadipic acidME3673220.370.370.361.290.151.440.590.953.890.141.100.810.811.020.460.141.150.801.141.150.411.370.650.731.330.472.290.880.991.080.39
Chenodeoxycholic acid/Deoxycholic acidME3673022.430.010.094.620.021.680.090.574.070.011.820.990.190.120.530.001.600.220.541.280.000.710.100.411.520.001.930.220.402.340.01
Lithocholic acidME3672921.49NA0.003.040.001.52NA0.013.540.000.940.91NA0.000.64NA1.150.000.021.10NA0.710.000.001.03NA1.440.000.071.42NA
Tetrahydroharman-3-carboxylic acidME3672900.87NANA0.53NA1.28NANA2.62NA0.792.300.261.250.750.123.322.500.701.160.233.540.250.290.340.171.440.190.250.870.08
Caproic acidME3672810.480.020.020.350.040.47NA0.020.210.030.703.470.060.952.240.012.730.140.312.710.210.23NA0.040.11NA2.750.170.151.07NA
Hydrocinnamic acidME3672861.12NA0.180.23NA1.21NA0.010.24NA0.582.390.020.032.18NA2.690.970.022.24NA0.080.010.020.05NA1.390.050.220.95NA
4-MethylcatecholME3672550.760.05NA0.200.031.580.080.100.560.041.724.600.262.450.980.122.460.220.784.180.161.290.310.501.150.131.750.240.301.270.09
Vitamin CME3673390.910.010.010.400.021.580.040.010.540.030.974.020.651.313.140.013.180.301.223.440.031.230.020.430.520.012.280.060.722.010.01
FMNME3672610.36NANA0.95NA1.01NA0.541.05NA0.881.151.200.440.65NA3.911.100.871.11NA0.830.330.660.72NA1.000.240.361.12NA
4-Pyridoxic acidME3672881.071.011.031.960.501.820.881.291.920.351.081.421.130.570.880.131.340.801.002.070.310.740.520.810.800.251.600.630.711.030.22
Glyceric acidME3673051.700.781.041.561.481.551.240.881.101.681.001.560.330.600.780.401.450.550.611.700.291.870.770.490.830.331.580.480.751.290.20
CytidineME3672651.120.120.200.680.850.650.540.431.211.061.071.740.840.311.270.472.450.500.472.511.431.010.440.330.620.111.070.240.971.810.83
Fumaric acid/Maleic acidME3673340.630.321.070.250.901.540.560.430.640.521.291.430.180.741.760.802.100.771.081.931.300.690.910.830.301.071.630.700.791.450.60
Malic acidME3673310.610.301.050.180.941.540.560.410.460.531.291.450.170.721.800.812.170.781.101.971.340.700.910.830.271.081.650.700.761.450.60
GuanineME3672701.000.080.070.32NA1.050.620.600.450.301.251.640.400.931.270.051.370.500.561.280.221.762.120.861.530.151.440.481.321.950.52
HypoxanthineME3672781.240.020.050.290.031.420.330.400.380.091.591.630.330.751.190.092.710.731.202.220.071.380.761.100.820.532.670.281.011.880.71
ThymineME3672571.200.270.240.660.301.440.420.780.810.311.511.370.390.881.630.271.601.031.031.220.321.151.490.890.930.182.330.631.112.070.36
Nicotinic acidME3673031.210.060.091.04NA1.400.090.321.03NA1.162.030.370.791.740.041.880.761.381.930.061.080.741.240.890.082.050.481.021.900.04
UracilME3672590.970.120.080.780.071.290.421.050.940.061.471.710.500.841.780.082.730.760.972.150.071.051.450.880.940.042.080.410.772.320.07
Gentisic acidME3673151.24NANA0.09NA1.630.020.010.07NA0.650.911.130.851.02NA1.470.921.281.15NA1.810.731.111.77NA1.090.370.701.62NA
3-Indolepropionic acidME3673120.82NA0.260.39NA1.06NANA0.48NA0.551.570.58NA2.19NA1.511.010.641.05NA1.270.270.060.64NA1.920.360.251.14NA
Butyric acidME3672871.280.01NA0.760.011.340.130.150.70NA0.782.461.140.511.68NA1.840.560.891.47NA1.810.670.700.66NA1.420.510.511.06NA
4-HydroxybenzeneacetonitrileME3672541.110.140.061.21NA1.690.370.240.81NA0.513.310.220.331.610.122.270.110.541.940.143.750.110.191.59NA1.170.110.200.73NA
Adipic acidME3673291.480.110.101.340.112.870.100.111.830.130.813.070.190.322.000.172.190.280.322.270.161.930.280.301.640.173.170.190.301.860.15
3-Methyladipic acid/Pimelic acidME3673262.350.130.121.760.122.240.120.141.180.110.972.330.270.482.080.192.410.530.552.500.221.190.330.430.870.222.570.230.442.040.17
XanthineME3673161.680.050.021.030.281.590.890.901.140.261.161.960.270.192.100.282.210.210.412.120.190.980.250.511.170.482.310.090.672.470.62
Isovaleric acidME3672841.140.010.012.320.011.900.090.242.490.001.022.840.910.521.370.002.300.570.882.210.012.330.620.761.220.001.790.240.581.300.00
Phenylacetic acidME3672891.230.310.272.520.351.740.310.442.730.291.082.320.850.761.350.241.720.630.981.770.302.060.830.801.380.301.490.460.651.190.33
Suberic acidME3673271.430.550.542.440.361.400.650.782.690.390.922.720.410.662.080.322.120.600.582.030.310.950.380.430.630.201.590.330.371.410.19
Azelaic acidME3673322.300.430.443.760.381.670.530.642.200.390.813.340.590.532.690.331.640.640.731.420.401.090.420.510.490.221.080.340.341.310.17
Sebacic acidME3673282.280.340.413.590.191.800.400.722.680.230.933.090.160.262.480.081.940.200.252.200.091.140.120.210.710.061.800.120.161.830.05
BiotinME3673071.400.660.680.981.030.972.422.653.210.890.580.370.11NA0.390.630.520.07NA0.730.701.12NA0.160.340.780.860.890.170.781.34
Pantothenic acidME3672980.570.050.111.030.080.743.404.060.981.502.230.660.310.621.080.090.910.590.651.020.070.600.680.460.520.051.130.500.781.240.07
BilirubinME3673420.471.481.570.421.010.033.552.710.280.942.350.040.550.340.080.210.490.650.850.380.47NA0.210.92NA0.340.580.760.200.640.15
Folic acidME367341NA0.980.80NA1.150.053.802.030.082.320.67NA0.08NANA0.21NA0.060.05NA0.180.030.100.090.060.13NA0.170.07NA0.15
2,6-Diaminopimelic acidME3673190.37NANA0.34NANA0.782.53NANA0.39NA1.460.550.16NA2.901.560.343.67NANA1.790.98NANA0.460.580.600.41NA
MalondialdehydeME3672910.43NANANA0.480.38NA0.46NANA0.720.500.941.430.550.773.021.030.901.340.81NA1.231.40NA1.080.501.322.370.771.00
Shikimic acidME3673141.94NANA2.74NA1.01NANANANA0.400.601.941.160.721.540.850.410.381.041.920.650.410.380.520.941.241.360.550.601.48
Lactic acidME3672940.461.953.370.322.380.361.140.820.330.931.030.361.271.240.361.290.582.821.710.491.090.271.070.630.301.530.441.030.710.381.12
GuanosineME3672711.421.310.162.012.560.340.860.461.462.260.370.670.660.480.552.260.670.250.130.774.290.510.660.091.100.240.380.150.511.681.62
InosineME3672761.600.620.282.141.280.420.870.471.381.290.191.350.650.491.311.461.370.991.431.402.190.680.490.081.080.500.720.290.601.750.99
UridineME3672621.281.000.351.921.980.770.690.891.581.890.601.060.410.190.651.580.910.440.461.041.990.670.350.161.261.000.800.200.622.031.37
Linoleoyl-EAME3672510.432.201.370.911.040.202.272.320.741.591.020.350.811.470.080.660.571.711.060.740.900.352.291.510.070.690.901.580.490.400.41
Oxalic acidME3673360.570.821.221.121.250.720.900.911.002.511.311.000.730.391.212.480.761.042.300.691.520.320.240.210.471.350.440.450.290.361.31
Glucuronic acidME3673180.541.520.930.461.920.451.290.800.492.212.010.680.480.340.601.170.590.580.380.641.740.640.940.950.521.590.670.730.640.891.89
Glutamic acidME3673200.501.811.760.941.800.932.221.421.061.651.130.880.740.450.780.581.000.290.570.990.900.670.440.390.671.260.880.850.541.071.03
N-AcetylalanineME3672960.341.431.260.421.540.601.481.060.531.081.140.371.671.330.421.180.391.161.180.472.380.851.160.900.471.480.501.570.800.461.37
RibothymidineME3672600.920.730.240.740.870.641.120.910.660.811.141.121.150.980.681.290.950.881.480.932.080.481.370.710.481.180.950.480.721.641.46
Quinolinic acidME3673370.990.600.731.030.431.581.000.911.090.531.080.921.840.731.100.701.401.091.051.581.241.611.131.271.470.451.151.020.840.740.55
Glycocholic acid-d4 [iSTD]ME3672491.100.920.851.021.031.060.860.941.050.890.970.930.900.941.021.050.930.930.971.050.921.081.070.971.140.961.121.021.131.101.03
Thymine-d4 [iSTD]ME3672500.861.231.271.051.050.821.331.250.991.160.860.840.950.890.981.120.821.000.960.840.940.921.080.971.071.080.831.011.050.971.08
4-HydroxystyreneME367253NANANANANANANA0.84NANA0.320.250.370.710.52NA0.291.623.720.29NANA1.242.110.35NA0.201.600.610.41NA
Cholic acidME3673040.390.230.770.420.120.500.633.130.310.091.900.070.841.390.170.030.331.633.010.590.010.111.513.020.230.020.821.892.740.770.03
N-AcetyltyrosineME367301NA1.110.690.76NA0.832.172.700.70NA0.441.122.821.651.21NA0.560.330.951.700.490.650.41NANANA0.730.670.320.92NA
2-Hydroxyglutaric acidME3673330.530.822.810.400.230.731.501.630.470.190.930.472.652.230.680.360.661.861.690.470.540.860.910.880.300.550.571.521.700.810.43
Oxoglutaric acidME3673350.512.511.110.960.100.831.021.231.880.121.270.531.751.441.020.250.891.721.420.510.320.901.711.171.000.160.670.951.421.280.25
N6-AcetyllysineME3672730.720.230.431.210.201.220.741.601.160.161.121.441.431.711.160.351.050.652.281.240.400.971.031.200.740.341.081.121.531.050.44
Xanthurenic acidME3673380.420.871.370.030.530.371.151.891.040.541.071.070.741.620.910.141.420.881.351.780.260.151.052.240.090.180.911.321.960.780.24
GluconolactoneME3672560.76NANANANA0.840.35NA0.58NA0.280.542.971.580.690.570.363.281.250.750.490.470.680.740.160.210.510.400.810.450.38
Malonic acidME3673170.530.500.471.380.420.280.390.420.410.441.440.272.362.980.300.700.322.392.880.300.941.881.631.871.071.370.301.271.940.420.93
Eicosapentaenoic acidME3672740.191.941.660.334.580.181.561.680.225.350.950.070.240.110.060.510.140.220.150.190.260.460.170.400.150.354.210.530.230.210.76
Glycocholic acidME3672990.013.533.930.012.250.004.313.080.013.190.870.000.220.000.000.500.010.010.010.030.670.000.000.020.000.570.031.050.260.010.90
Taurocholic acidME3672830.023.334.430.011.500.004.682.750.013.390.280.000.150.010.000.410.010.010.020.020.380.010.070.340.121.080.000.790.500.000.92
Uric acidME3673230.362.422.580.373.120.373.691.750.492.851.410.220.180.010.231.450.320.020.020.142.140.100.030.160.201.910.150.540.140.462.12
Aspartic acidME3673210.592.401.180.614.850.501.750.570.613.601.740.390.190.280.340.850.450.360.420.491.290.640.320.420.751.960.510.340.430.721.76
ThreonineME3672820.372.351.160.534.080.422.520.660.673.491.170.330.200.160.302.010.330.210.240.282.190.500.330.300.312.590.380.200.300.472.41
Citric acid/Isocitric acidME3673400.213.253.650.017.000.053.010.460.014.521.530.410.300.050.050.900.030.080.050.031.520.030.030.060.032.470.050.760.120.091.68
Erythronic acidME3673090.153.143.170.074.780.043.771.170.054.391.330.110.960.350.050.800.120.470.610.090.960.240.660.260.041.020.051.320.310.080.75
Glycodeoxycholic acid/Glycochenodeoxycholic acidME3672930.023.363.220.024.240.003.071.940.035.120.720.000.230.000.000.940.020.010.000.031.110.000.000.010.001.020.020.820.240.022.16
Taurohyodeoxycholic acid/Tauroursodeoxycholic acidME3672800.012.413.150.023.300.013.841.880.036.390.140.010.180.010.010.760.010.010.020.030.730.030.030.240.171.740.010.620.400.021.97
Succinic acidME3673301.711.594.273.790.260.382.064.780.540.121.630.200.260.240.260.100.230.290.250.240.132.310.240.460.930.040.820.840.781.080.10
Phenyllactic acidME3672720.144.007.020.130.070.324.573.020.12NA0.870.140.121.520.290.050.242.000.270.180.060.300.360.110.10NA0.321.360.300.240.05
2-Hydroxy-3-methyl-pentanoic acidME3672770.202.087.840.090.040.263.132.610.370.011.440.170.760.720.190.010.152.741.810.120.030.510.780.590.130.020.721.460.420.360.01
Indolelactic acidME3673110.941.888.400.15NA0.263.821.930.09NA0.690.120.751.340.240.050.203.681.350.140.130.841.981.170.13NA0.331.030.390.190.25

Factors:

F1Study_Diet:Modulen | Sex:Female | Time:Baseline
F2Study_Diet:Modulen | Sex:Female | Time:Day 12
F3Study_Diet:Modulen | Sex:Female | Time:Day 15
F4Study_Diet:Modulen | Sex:Female | Time:Day 5
F5Study_Diet:Modulen | Sex:Female | Time:Day 9
F6Study_Diet:Modulen | Sex:Male | Time:Baseline
F7Study_Diet:Modulen | Sex:Male | Time:Day 12
F8Study_Diet:Modulen | Sex:Male | Time:Day 15
F9Study_Diet:Modulen | Sex:Male | Time:Day 5
F10Study_Diet:Modulen | Sex:Male | Time:Day 9
F11Study_Diet:NA | Sex:NA | Time:NA
F12Study_Diet:Vegan | Sex:Female | Time:Baseline
F13Study_Diet:Vegan | Sex:Female | Time:Day 12
F14Study_Diet:Vegan | Sex:Female | Time:Day 15
F15Study_Diet:Vegan | Sex:Female | Time:Day 5
F16Study_Diet:Vegan | Sex:Female | Time:Day 9
F17Study_Diet:Vegan | Sex:Male | Time:Baseline
F18Study_Diet:Vegan | Sex:Male | Time:Day 12
F19Study_Diet:Vegan | Sex:Male | Time:Day 15
F20Study_Diet:Vegan | Sex:Male | Time:Day 5
F21Study_Diet:Vegan | Sex:Male | Time:Day 9
F22Study_Diet:Western | Sex:Female | Time:Baseline
F23Study_Diet:Western | Sex:Female | Time:Day 12
F24Study_Diet:Western | Sex:Female | Time:Day 15
F25Study_Diet:Western | Sex:Female | Time:Day 5
F26Study_Diet:Western | Sex:Female | Time:Day 9
F27Study_Diet:Western | Sex:Male | Time:Baseline
F28Study_Diet:Western | Sex:Male | Time:Day 12
F29Study_Diet:Western | Sex:Male | Time:Day 15
F30Study_Diet:Western | Sex:Male | Time:Day 5
F31Study_Diet:Western | Sex:Male | Time:Day 9
Data matrix
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