Clustering data with hclust algorithm for (Study ST000775)
(Analysis AN001222)| Metabolite | Structure | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | F13 | F14 | F15 | F16 | F17 | F18 | F19 | F20 | F21 | F22 | F23 | F24 | F25 | F26 | F27 | F28 | F29 | F30 | F31 | F32 | F33 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- | ME213327 | 1.44 | 1.55 | 0.95 | 1.04 | 1.62 | 2.80 | 2.08 | 2.11 | 0.43 | 1.46 | 0.50 | 1.44 | 1.25 | 0.90 | 1.13 | 2.28 | 0.25 | 0.74 | 1.06 | 0.85 | 0.16 | 0.01 | 0.20 | 0.01 | 0.19 | 0.46 | 0.33 | 0.29 | 1.55 | 0.14 | 2.66 | 0.13 | NA |
| 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- | ME213316 | 0.74 | 1.06 | 0.90 | 0.74 | 1.28 | 1.10 | 1.26 | 1.19 | 0.82 | 1.64 | 0.84 | 1.20 | 0.59 | 1.23 | 0.65 | 1.01 | 0.32 | 0.85 | 1.03 | 0.83 | 1.22 | 1.19 | 0.94 | 1.87 | 0.88 | 0.98 | 0.84 | 1.13 | 0.62 | 1.22 | 1.06 | 0.78 | NA |
| (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)- | ME213298 | 1.37 | 0.91 | 1.41 | 0.99 | NA | 1.00 | 0.12 | NA | NA | 1.35 | NA | 1.24 | 1.00 | NA | 0.87 | NA | 0.58 | 0.80 | NA | 1.14 | 0.95 | NA | 1.01 | NA | NA | 1.11 | 0.72 | NA | 0.92 | 1.31 | NA | 1.22 | NA |
| 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- | ME213318 | 0.93 | 1.97 | 0.59 | 1.38 | 0.88 | 0.79 | 1.09 | 0.86 | 1.27 | 0.75 | 0.83 | 1.02 | 1.00 | 1.30 | 0.91 | 0.73 | 0.41 | 1.25 | 0.76 | 0.83 | 0.97 | 0.94 | 0.76 | 0.60 | 1.14 | 1.02 | 1.44 | 0.91 | 1.12 | 1.11 | 1.75 | 0.72 | NA |
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- | ME213311 | 3.02 | 1.08 | NA | NA | 1.61 | 1.27 | 0.85 | NA | 0.48 | 0.49 | 0.87 | 0.61 | 0.90 | 1.28 | NA | 0.52 | NA | 0.58 | 1.19 | 1.01 | 0.69 | 1.35 | 1.29 | 1.63 | 0.85 | 0.68 | 1.46 | 0.76 | NA | 0.60 | 0.33 | 0.58 | NA |
| 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- | ME213301 | 1.02 | 1.41 | 0.58 | 1.09 | 1.05 | 0.89 | 1.07 | 0.89 | 0.80 | 1.22 | 0.63 | 0.90 | 0.86 | 1.02 | 0.54 | 0.91 | 0.29 | 1.10 | 0.85 | 1.17 | 1.04 | 1.08 | 0.91 | 0.73 | 1.19 | 1.55 | 1.45 | 1.51 | 1.00 | 1.10 | 1.24 | 0.90 | NA |
| 1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)- | ME213303 | 2.01 | 1.27 | 0.75 | 0.32 | 10.77 | 0.20 | 0.05 | 0.38 | 0.13 | 0.05 | 0.10 | 0.04 | NA | NA | 0.13 | NA | 0.04 | 0.61 | 0.25 | 1.12 | 0.55 | 0.08 | 1.04 | 0.15 | 0.14 | 0.57 | 4.45 | 2.51 | 0.60 | 0.06 | 0.44 | 0.20 | NA |
| 2-HYDROXYBUTYRATE (CAS# ); (M-H)- | ME213313 | 0.93 | 0.58 | 0.57 | 0.66 | 0.68 | 0.76 | 1.16 | 1.12 | 0.62 | 1.36 | 0.66 | 0.88 | 1.01 | 1.38 | 0.76 | 0.98 | 0.40 | 0.60 | 0.89 | 0.83 | 1.30 | 1.93 | 0.82 | 1.73 | 0.93 | 1.75 | 1.40 | 1.29 | 0.82 | 1.29 | 0.94 | 0.96 | NA |
| 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- | ME213305 | NA | NA | 0.72 | 0.80 | 1.43 | NA | 0.93 | NA | 0.91 | 1.01 | 0.85 | NA | NA | 1.04 | 1.05 | 0.76 | 0.80 | 0.74 | 0.75 | 1.13 | 0.89 | 0.84 | NA | 0.98 | 0.83 | 1.19 | NA | 1.36 | NA | 1.98 | 1.12 | 0.88 | NA |
| 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- | ME213314 | 1.25 | 1.32 | 0.40 | 1.00 | 1.28 | 1.17 | 1.22 | 0.56 | 1.08 | 0.67 | 0.93 | 1.04 | 0.90 | 1.10 | 0.91 | NA | NA | 0.74 | 0.35 | 1.30 | 0.88 | 0.35 | 0.72 | 0.72 | 1.29 | 2.73 | 1.36 | 1.34 | 0.86 | 0.48 | 1.21 | 0.83 | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- | ME213308 | 0.25 | 0.42 | 0.67 | 0.83 | 1.02 | 1.28 | 0.98 | 1.02 | 1.35 | 1.49 | 1.46 | 1.42 | 0.87 | 1.11 | 1.07 | 1.04 | 0.73 | 0.90 | 1.30 | 1.09 | 0.86 | 1.63 | 0.77 | 1.43 | 1.13 | 1.09 | 0.45 | 1.36 | 0.34 | 1.04 | 0.45 | 1.14 | NA |
| 3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)- | ME213325 | 1.52 | 0.96 | 0.56 | 0.95 | 8.12 | 0.15 | 3.08 | 0.28 | 0.38 | 1.38 | 0.39 | NA | NA | NA | 0.10 | NA | NA | 0.61 | 0.04 | 0.85 | 0.15 | 0.06 | 0.37 | 0.11 | 0.11 | 0.46 | 3.35 | 1.89 | 0.62 | 0.04 | 0.33 | 0.15 | NA |
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- | ME213306 | NA | 1.12 | 0.57 | NA | 1.08 | 1.10 | 1.80 | NA | NA | NA | 0.79 | 0.73 | 0.82 | NA | 0.71 | NA | NA | NA | 0.75 | NA | 0.77 | NA | 1.74 | NA | NA | 0.94 | NA | NA | 0.87 | 0.79 | 2.01 | 0.41 | NA |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- | ME213312 | 1.37 | 1.84 | 0.85 | 1.36 | 1.39 | 1.69 | 1.66 | 0.96 | 0.89 | 0.04 | 1.06 | 0.04 | 1.25 | 0.82 | 1.50 | 0.04 | 1.12 | 1.32 | 0.04 | 1.40 | 0.67 | 0.23 | 0.82 | 0.11 | 1.59 | 1.35 | 1.70 | 0.85 | 1.42 | 0.07 | 0.92 | 1.64 | NA |
| 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- | ME213317 | 0.82 | 1.28 | 0.72 | 1.02 | 0.99 | 1.00 | 0.49 | 1.03 | 0.90 | 1.07 | 0.50 | 0.84 | 0.80 | 0.91 | 0.70 | 1.04 | 0.13 | 0.68 | 0.99 | 0.92 | 1.23 | 1.21 | 0.77 | 2.15 | 0.90 | 2.02 | 1.16 | 1.10 | 1.07 | 1.00 | 1.25 | 1.29 | NA |
| 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- | ME213323 | 1.25 | 1.31 | 0.40 | 0.99 | 1.26 | 1.16 | 1.19 | 0.56 | 1.07 | 0.66 | 0.99 | 1.03 | 0.89 | 1.26 | 0.84 | NA | NA | 0.73 | 0.34 | 1.28 | 0.87 | 0.28 | 0.71 | 0.86 | 1.28 | 2.70 | 1.34 | 1.39 | 0.85 | 0.47 | 1.12 | 0.90 | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- | ME213307 | 0.25 | 0.43 | 0.63 | 0.83 | 1.08 | 1.31 | 1.03 | 1.11 | 1.32 | 1.43 | 1.38 | 1.28 | 0.81 | 1.06 | 0.99 | 0.98 | 0.73 | 0.85 | 1.24 | 1.08 | 0.88 | 1.54 | 0.72 | 1.34 | 1.17 | 1.18 | 0.51 | 1.48 | 0.42 | 1.26 | 0.55 | 1.15 | NA |
| 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- | ME213310 | 0.25 | 0.84 | 0.43 | 1.30 | 0.80 | 1.23 | 0.57 | 1.23 | 1.23 | 1.96 | 2.05 | 1.17 | 0.57 | 1.29 | 0.78 | 0.72 | 0.24 | 0.41 | 0.94 | 0.95 | 0.63 | 2.19 | 0.37 | 1.33 | 1.08 | 0.94 | NA | 2.87 | 0.27 | 0.78 | 0.70 | 0.92 | NA |
| 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- | ME213315 | NA | NA | 0.17 | NA | 0.86 | 0.90 | NA | NA | 0.70 | 1.26 | 1.22 | NA | NA | 1.24 | NA | 0.74 | NA | 1.04 | 0.67 | 1.33 | 1.12 | 1.52 | 1.42 | 0.16 | 1.22 | 0.98 | NA | 1.48 | NA | NA | NA | NA | NA |
Factors:
| F1 | Pair:Pair 1 | Timepoint:T0 | Treatment response:No |
| F2 | Pair:Pair 1 | Timepoint:T0 | Treatment response:Yes |
| F3 | Pair:Pair 1 | Timepoint:T2 | Treatment response:No |
| F4 | Pair:Pair 1 | Timepoint:T2 | Treatment response:Yes |
| F5 | Pair:Pair 2 | Timepoint:T0 | Treatment response:No |
| F6 | Pair:Pair 2 | Timepoint:T0 | Treatment response:Yes |
| F7 | Pair:Pair 2 | Timepoint:T2 | Treatment response:No |
| F8 | Pair:Pair 2 | Timepoint:T2 | Treatment response:Yes |
| F9 | Pair:Pair 3 | Timepoint:T0 | Treatment response:No |
| F10 | Pair:Pair 3 | Timepoint:T0 | Treatment response:Yes |
| F11 | Pair:Pair 3 | Timepoint:T2 | Treatment response:No |
| F12 | Pair:Pair 3 | Timepoint:T2 | Treatment response:Yes |
| F13 | Pair:Pair 4 | Timepoint:T0 | Treatment response:No |
| F14 | Pair:Pair 4 | Timepoint:T0 | Treatment response:Yes |
| F15 | Pair:Pair 4 | Timepoint:T2 | Treatment response:No |
| F16 | Pair:Pair 4 | Timepoint:T2 | Treatment response:Yes |
| F17 | Pair:Pair 5 | Timepoint:T0 | Treatment response:No |
| F18 | Pair:Pair 5 | Timepoint:T0 | Treatment response:Yes |
| F19 | Pair:Pair 5 | Timepoint:T2 | Treatment response:No |
| F20 | Pair:Pair 5 | Timepoint:T2 | Treatment response:Yes |
| F21 | Pair:Pair 6 | Timepoint:T0 | Treatment response:No |
| F22 | Pair:Pair 6 | Timepoint:T0 | Treatment response:Yes |
| F23 | Pair:Pair 6 | Timepoint:T2 | Treatment response:No |
| F24 | Pair:Pair 6 | Timepoint:T2 | Treatment response:Yes |
| F25 | Pair:Pair 7 | Timepoint:T0 | Treatment response:No |
| F26 | Pair:Pair 7 | Timepoint:T0 | Treatment response:Yes |
| F27 | Pair:Pair 7 | Timepoint:T2 | Treatment response:No |
| F28 | Pair:Pair 7 | Timepoint:T2 | Treatment response:Yes |
| F29 | Pair:Pair 8 | Timepoint:T0 | Treatment response:No |
| F30 | Pair:Pair 8 | Timepoint:T0 | Treatment response:Yes |
| F31 | Pair:Pair 8 | Timepoint:T2 | Treatment response:No |
| F32 | Pair:Pair 8 | Timepoint:T2 | Treatment response:Yes |
| F33 | Pair:Pooled | Timepoint:Pooled | Treatment response:Pooled |
