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

Reversed phase NEGATIVE ION MODE (Analysis AN002528)
MetaboliteStructureF1F2F3F4F5F6F7F8F9F10F11F12F13F14F15F16F17F18F19F20F21F22F23F24F25F26F27F28F29F30F31
4-HydroxystyreneME3674181.960.291.550.040.001.520.640.560.060.001.030.470.050.300.600.001.490.612.980.860.0215.920.150.134.940.011.780.370.141.200.01
Phenyllactic acidME3674301.840.452.370.050.011.500.830.900.070.001.040.470.060.440.610.011.400.902.780.830.0114.430.160.064.580.011.760.520.091.140.00
Salicyluric acidME3674140.161.100.530.030.490.060.150.320.040.222.252.2111.680.170.120.860.130.440.180.136.210.080.650.240.210.960.100.560.380.130.63
Tauro-alpha-muricholic acid/Tauro-beta-muricholic acidME3674090.320.880.550.400.890.011.560.720.031.950.250.000.420.760.020.880.020.442.190.060.550.211.757.693.098.310.021.651.930.061.45
Taurohyodeoxycholic acid/Tauroursodeoxycholic acidME3674080.182.551.350.043.940.011.890.560.054.710.160.010.100.110.020.290.020.050.060.020.400.090.316.980.423.100.020.473.130.043.12
Glycolithocholic acidME3674000.461.150.794.108.310.400.550.342.003.051.680.070.140.010.071.110.130.030.040.150.970.150.050.060.390.220.180.180.080.683.90
Glycodeoxycholic acidME3674020.051.910.650.056.470.010.940.230.065.611.050.010.770.000.012.890.020.010.000.032.440.000.000.010.012.950.040.360.030.074.48
Taurodeoxycholic acidME3674070.031.490.780.036.550.011.040.310.118.490.110.010.450.000.012.340.010.010.000.031.260.040.030.070.383.300.020.060.040.084.54
Eicosapentaenoic acidME3673790.171.601.330.254.660.201.671.520.226.750.990.070.230.080.070.580.110.220.150.070.270.500.150.340.140.393.980.440.190.160.94
Myristoleic acidME3673600.220.660.581.153.660.351.911.673.768.431.430.190.230.200.170.170.180.250.220.200.160.720.240.230.150.300.620.310.200.250.69
Phytanic acidME3673850.231.920.681.922.020.084.683.353.327.191.300.020.010.020.010.010.020.020.030.030.030.030.140.070.020.300.090.240.120.070.53
Palmitoyl-EAME3674290.193.711.832.531.560.074.284.364.102.401.210.110.220.480.050.140.120.300.380.120.150.110.430.400.030.120.210.300.200.160.20
Taurochenodeoxycholic acidME3674060.033.164.670.002.450.004.622.500.016.570.130.000.170.010.000.920.000.010.010.010.780.010.030.340.021.560.000.190.450.001.71
Taurocholic acidME3674100.024.285.860.001.680.005.653.750.014.060.310.000.230.010.000.790.000.010.010.010.500.010.030.320.041.320.000.320.380.001.12
RibothymidineME3674340.095.234.720.074.630.154.392.100.094.980.920.110.070.100.090.290.120.110.070.100.460.090.060.070.101.020.130.090.080.081.21
Glycochenodeoxycholic acidME3674010.023.573.630.013.630.003.222.180.024.311.320.000.470.010.001.650.020.030.010.021.780.000.000.020.001.660.030.430.370.032.08
Glycocholic acidME3674040.023.674.080.012.610.003.923.100.013.261.730.010.610.010.011.340.020.060.010.041.500.000.020.060.001.260.040.680.410.021.46
CinnamoylglycineME367422NA2.751.93NA2.90NA1.220.50NA2.060.372.110.14NA0.050.05NANANA0.150.02NA0.280.04NA0.80NA0.420.20NA0.73
Glycoursodeoxycholic acidME3674030.212.721.140.083.480.011.550.710.074.311.020.010.140.040.010.410.060.030.020.031.060.000.020.220.011.920.120.632.860.174.47
Lauric acidME3673580.090.240.210.450.780.660.580.561.511.642.030.161.200.156.640.287.000.041.730.052.500.160.040.030.020.070.150.070.030.060.10
WarfarinME3674160.79NANA0.090.030.62NANA0.010.010.241.010.581.007.550.553.500.211.000.361.710.030.050.030.02NA1.170.110.240.570.05
13-HODEME3673461.080.040.040.090.112.400.050.100.140.191.388.742.110.841.670.331.530.691.242.461.471.100.320.380.220.091.580.190.180.290.18
5-Dodecenoic acidME3673570.410.630.611.492.030.531.511.557.363.781.670.150.200.140.100.070.140.260.120.110.011.920.310.610.380.171.040.370.230.420.15
Capric acidME3673540.070.750.641.581.910.281.561.678.422.871.380.070.170.061.700.034.600.040.440.050.520.210.040.040.040.050.240.050.040.060.04
Indoleacetic acidME3673550.360.040.170.500.010.240.842.980.380.000.801.405.011.460.340.100.311.613.080.780.000.212.673.510.190.000.570.810.530.490.00
p-Hydroxyphenylacetic acidME3674310.280.020.240.250.010.250.292.080.460.001.000.224.042.200.160.020.602.214.160.790.030.515.515.680.930.010.341.061.860.420.01
N-AcetyltyrosineME3674190.450.781.100.600.030.862.433.040.770.010.881.094.791.091.080.390.830.751.080.870.680.900.810.600.580.031.130.880.600.840.08
SaccharinME3674120.340.270.271.810.410.160.800.550.570.460.572.798.391.401.440.850.500.050.230.130.031.231.321.280.500.032.921.060.480.580.14
alpha-CEHCME3674201.300.080.170.900.101.170.274.425.300.051.360.510.540.230.440.120.640.221.000.650.171.550.340.281.160.092.590.170.310.680.06
Pregnenolone sulfateME3674330.801.121.433.530.430.351.392.174.520.580.990.010.551.290.250.240.511.080.870.340.511.390.610.712.410.251.100.861.000.930.42
DPAME3673870.531.140.813.522.221.331.191.733.373.091.140.030.110.150.030.200.110.210.440.060.180.260.430.550.240.262.590.480.770.740.81
Eicosatrienoic acidME3673810.561.601.312.682.321.251.722.332.232.741.370.080.250.260.080.390.190.340.620.120.340.350.390.440.300.651.030.680.890.791.04
11Z,14Z-Eicosadienoic acidME3673821.181.380.992.571.350.921.311.401.251.551.120.310.980.740.260.900.480.920.580.510.710.460.920.940.570.790.771.160.811.051.43
Adrenic acidME3673881.400.920.592.971.392.271.051.171.671.911.420.110.170.190.070.240.200.350.300.090.170.351.001.110.630.491.181.401.441.301.31
17-Methyloctadecanoic acidME3673780.371.121.090.761.620.451.971.710.703.320.940.120.540.290.100.230.360.940.930.400.390.522.090.690.252.960.321.510.790.462.40
Nonadecylic acidME3673770.440.920.910.861.570.821.431.711.142.310.900.190.520.350.240.640.340.740.610.370.890.461.730.770.752.380.561.660.820.812.40
Arachidonic acidME3673800.402.001.470.543.770.341.841.800.534.041.360.110.470.210.101.000.170.500.320.110.690.380.660.950.291.411.221.080.440.381.80
DHAME3673860.382.141.710.513.770.231.851.900.274.331.120.060.320.280.090.810.120.330.190.110.430.700.440.740.281.122.141.000.430.401.67
Nonadeca-10Z-enoic acidME3673760.291.400.831.082.900.472.422.072.174.711.170.270.380.480.230.910.370.530.550.280.770.460.630.290.190.890.490.610.300.271.50
Myristic acidME3673610.391.140.951.312.260.801.781.772.453.481.550.400.450.161.580.471.690.180.490.351.280.610.360.200.240.720.550.540.220.411.01
10Z-Heptadecenoic acidME3673680.581.610.700.962.280.741.941.591.323.491.400.760.460.550.520.510.591.020.650.550.530.931.270.540.310.770.631.120.460.391.19
Palmitoleic acidME3673650.720.830.631.211.991.111.241.311.713.151.450.850.440.490.610.580.711.520.741.160.511.000.590.540.360.630.750.670.460.641.16
Hyodeoxycholic acid/Ursodeoxycholic acidME3673962.26NA0.002.010.000.780.021.751.56NA0.921.171.130.360.510.000.710.420.850.61NA0.350.671.720.52NA1.290.881.281.260.00
9,10-DiHOMEME3673451.930.210.541.550.100.970.240.642.070.161.112.202.390.870.610.101.670.933.631.200.092.220.401.180.760.041.670.370.710.770.04
12,13-DiHOMEME3673443.420.260.671.960.111.260.270.602.240.171.192.140.760.540.660.161.890.751.161.530.132.890.601.340.690.052.100.500.581.130.05
3-Hydroxyoctanoic acidME3673531.820.450.540.690.711.410.470.601.010.521.141.811.060.671.560.402.330.870.851.530.272.661.060.970.850.511.800.840.761.020.37
3-Hydroxydecanoic acidME3673560.760.550.711.000.681.010.941.102.900.731.480.570.950.930.730.423.720.871.640.710.350.990.940.860.470.411.160.720.620.590.38
Levulinic acidME3673480.901.740.561.080.391.180.450.612.930.291.890.600.510.950.870.301.061.170.760.560.291.502.211.411.740.321.000.801.731.520.34
alpha-Linolenic acidME3673710.500.390.280.371.010.650.400.420.161.521.680.821.041.741.661.172.242.851.702.101.520.470.560.350.210.680.770.470.380.460.82
Mandelic acidME3673520.700.36NA0.59NA0.920.260.440.542.960.672.091.720.560.690.791.340.921.171.040.241.110.640.771.55NA1.060.721.241.160.73
N-FormylmethionineME3674251.030.450.461.220.061.330.951.391.080.081.081.091.932.490.980.501.390.950.950.870.571.641.261.290.910.261.091.611.210.960.28
cis-Erucic acidME3673890.530.940.640.991.390.821.391.171.292.460.990.462.480.390.431.920.332.320.640.521.120.840.600.500.650.870.840.540.410.541.43
Eicosenoic acidME3673830.650.780.460.681.350.821.120.990.772.091.120.611.191.240.441.430.721.321.070.861.560.480.970.710.471.330.830.740.560.402.26
Linoleic acidME3673720.930.620.450.421.431.030.840.840.482.071.371.400.960.970.910.901.331.401.181.631.161.130.680.490.381.021.220.600.420.441.34
Oleic acidME3673730.810.720.520.751.171.200.940.880.851.561.261.440.761.001.080.981.221.171.191.461.101.280.740.520.590.981.290.610.520.571.20
Hexadecanedioic acidME3673751.280.690.721.260.701.570.670.771.360.661.171.250.870.901.260.731.430.890.921.080.691.480.790.971.650.671.400.780.921.070.66
PGE2-d4 [iSTD]ME3673431.120.620.641.060.721.140.690.771.020.660.841.061.161.121.160.891.111.181.251.130.911.131.131.121.120.861.071.101.181.150.85
Tetradecanedioic acidME3673671.240.840.921.410.701.070.850.941.300.731.071.190.930.931.100.881.170.940.991.050.811.110.950.991.070.841.160.961.011.080.79
Arachidic acidME3673840.790.470.540.630.770.970.760.850.801.020.790.490.730.900.731.020.731.121.260.741.660.631.580.711.222.220.821.430.981.012.06
Margaric acidME3673690.980.920.901.121.021.521.171.331.851.320.890.580.520.460.530.530.740.690.680.570.650.501.170.691.231.431.011.390.881.201.49
Palmitic acidME3673660.970.970.861.031.181.141.221.251.541.611.110.870.730.510.740.750.880.890.910.791.030.730.850.560.801.351.021.030.640.821.36
Stearic acidME3673740.831.021.030.941.291.161.141.241.021.350.870.620.730.620.691.000.820.850.820.911.070.671.240.850.801.550.801.240.940.841.57
Chenodeoxycholic acidME3673941.560.110.941.090.200.570.712.291.040.203.250.560.980.850.500.040.971.381.740.910.020.590.331.800.650.020.881.221.401.480.06
Cholic acidME3673990.740.881.630.290.590.451.221.990.280.442.360.211.502.170.370.110.432.252.210.610.050.191.382.140.210.100.541.841.510.840.14
7-Ketodeoxycholic acidME3673970.580.000.060.280.000.560.651.950.290.001.170.081.652.480.100.000.164.012.850.160.000.121.902.370.130.000.892.162.020.610.00
alpha-Muricholic acidME3673980.850.000.000.630.000.850.030.350.630.000.520.030.911.720.23NA0.412.124.150.570.000.281.323.390.990.001.071.081.661.060.00
PorphobilinogenME3674320.350.550.360.360.480.520.930.760.160.440.840.551.162.110.430.800.516.192.750.492.060.250.590.710.270.610.721.450.510.210.68
Glucose/Fructose/GalactoseME3674260.380.320.190.050.160.500.470.410.090.201.020.272.133.260.231.860.651.931.180.562.470.302.211.950.331.380.352.891.670.211.37
N-AcetylalanineME3674270.400.450.300.240.480.560.710.530.450.560.840.382.322.170.431.940.441.831.460.462.920.721.701.460.701.670.561.681.240.411.46
Caproic acidME3673490.37NANA0.110.000.44NANA0.130.010.463.370.020.052.200.002.170.030.162.350.310.12NA0.000.01NA2.550.180.111.02NA
L-UrobilinME3674351.300.000.001.560.011.410.000.001.990.001.263.330.000.001.760.002.800.060.022.740.000.100.000.000.570.003.580.000.022.750.01
OxypurinolME3674281.730.010.060.900.091.800.780.911.520.121.011.290.350.172.080.302.310.190.321.930.160.890.300.541.150.322.350.110.542.790.42
Heptylic acidME3673501.670.270.420.360.390.180.370.340.060.330.652.960.060.052.050.203.490.100.075.610.250.010.060.01NA0.164.260.140.041.310.19
Hydrocinnamic acidME3673511.390.000.060.310.002.120.000.000.360.000.804.450.010.023.440.004.960.710.013.420.000.120.010.010.070.002.420.080.351.530.00
Dodecanedioic acidME3673623.360.590.664.240.410.810.530.741.320.420.802.070.610.644.640.401.080.560.720.800.390.990.510.580.820.300.980.580.611.080.38
3-Methyladipic acidME3674173.810.060.092.850.061.650.080.141.390.060.922.200.390.492.720.132.050.480.471.790.120.980.280.360.660.102.410.250.342.430.08
Undecanedioic acidME3673591.870.390.412.700.411.480.360.491.690.390.853.270.580.711.780.472.050.630.751.810.381.640.440.570.910.421.360.470.601.240.40
Azelaic acidME3674132.900.280.333.740.261.710.360.482.390.260.704.010.480.483.080.281.760.610.721.380.291.090.350.460.470.171.070.280.291.260.11
Sebacic acidME3674152.680.440.624.500.241.410.541.073.020.320.813.290.210.382.220.121.920.300.361.640.091.560.140.240.720.071.420.140.191.150.06
2-Hydroxypalmitic acidME3673701.670.200.152.360.072.300.150.152.710.101.132.320.170.221.240.091.620.170.121.450.100.370.150.135.870.112.220.190.143.480.07
2-Hydroxymyristic acidME3673641.790.390.383.980.252.750.320.333.550.331.241.660.280.291.360.181.130.200.181.620.150.420.170.172.690.151.870.200.192.140.17
Deoxycholic acidME3673952.360.010.003.620.052.210.040.083.340.022.131.400.160.061.050.011.820.190.321.520.001.510.130.262.210.012.210.180.372.500.01
Lithocholic acidME3673932.180.000.003.970.012.330.000.023.920.011.921.590.000.001.340.002.070.010.091.600.001.880.010.012.270.002.310.000.222.390.00
Eicosanedioic acidME3673901.260.340.380.860.381.780.380.363.130.570.961.590.710.791.610.582.400.860.961.730.391.210.430.522.720.321.540.480.560.980.43
Pentadecylic acidME3673631.500.840.761.990.941.921.111.103.571.050.781.270.150.121.370.150.940.190.281.110.170.460.450.322.780.651.200.690.421.930.60
CarnosolME3674215.860.000.000.030.003.440.000.000.140.000.902.721.120.050.940.011.630.791.412.110.020.590.000.120.110.003.190.100.351.290.00
1,7-Dimethyluric acidME3674242.650.010.000.090.022.670.010.000.480.031.042.331.941.852.840.751.521.471.290.650.883.920.320.201.500.471.290.700.730.830.36
Salicylic acidME3674112.120.230.220.230.170.720.310.200.270.320.983.583.671.042.710.311.531.121.721.140.301.390.951.260.600.281.141.180.841.190.25
20-HydroxyecdysoneME3674230.00NANA0.01NA0.010.000.000.000.000.530.014.560.133.920.080.402.374.190.101.940.010.000.01NANA0.450.001.850.000.00
5,6-DiHETEME3673472.260.010.000.270.011.040.010.120.270.010.551.310.350.123.690.001.250.024.391.030.001.050.030.060.130.004.990.010.040.200.01
Taurolithocholic acidME3674050.801.030.941.235.780.690.550.292.472.690.770.500.120.270.360.930.520.070.170.580.651.090.630.756.330.540.750.120.471.731.75
Maslinic acidME3673921.000.000.000.04NA0.330.010.090.04NA0.991.370.170.203.420.010.510.110.290.540.002.570.230.278.070.013.440.473.410.920.02
Oleanolic acidME3673911.790.000.000.110.000.850.000.000.110.001.491.560.390.343.770.020.460.341.021.550.090.402.740.595.160.102.250.952.411.650.07

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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