#METABOLOMICS WORKBENCH sbhattacharya_20191126_084227_mwtab.txt DATATRACK_ID:1860 STUDY_ID:ST001285 ANALYSIS_ID:AN002129 PROJECT_ID:PR000868 VERSION 1 CREATED_ON November 26, 2019, 11:38 am #PROJECT PR:PROJECT_TITLE POAG and Control Aqueous Humor IROA Metabolites from Veterans Affairs Patients PR:PROJECT_TYPE untargeted LC-MS/MS IROA metabolomics PR:PROJECT_SUMMARY We performed high-performance liquid chromatography-tandem mass spectrometry PR:PROJECT_SUMMARY (LC-MS/MS) and Isotopic Ratio Outlier Analysis (IROA) data analysis on aqueous PR:PROJECT_SUMMARY humor patient samples. Samples were collected at asynchronous times. The AH PR:PROJECT_SUMMARY samples were subjected to 1H-NMR spectroscopy for identification of metabolites PR:PROJECT_SUMMARY using HSQC and TOCSY techniques PR:INSTITUTE Bascom Palmer Eye Institute, University of Miami PR:DEPARTMENT Opthalmology PR:LABORATORY Sanjoy K. Bhattacharya PR:LAST_NAME Bhattacharya PR:FIRST_NAME Sanjoy PR:ADDRESS 1638 NW 10th Avenue, Miami, Florida, 33136, USA PR:EMAIL sbhattacharya@med.miami.edu PR:PHONE 3054824103 PR:CONTRIBUTORS Leila Abdelrahman #STUDY ST:STUDY_TITLE POAG and Control Aqueous Humor IROA Metabolites from Veterans Affairs Patients ST:STUDY_TITLE NMR (part-II) ST:STUDY_TYPE untargeted LC-MS/MS metabolomics IROA ST:STUDY_SUMMARY The AH samples were subjected to 1H-NMR spectroscopy for identification of ST:STUDY_SUMMARY metabolites using HSQC and TOCSY techniques ST:INSTITUTE Bascom Palmer Eye Institute ST:DEPARTMENT Ophthalmology ST:LABORATORY Sanjoy K. Bhattacharya ST:LAST_NAME Bhattacharya ST:FIRST_NAME Sanjoy ST:ADDRESS 1638 NW 10th Avenue, Miami, FL 33136 ST:EMAIL SBhattacharya@med.miami.edu ST:PHONE 305-482-4103 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 41 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Sample005 Factor:POAG Folder Name=Sanjoy_G27_05172019 SUBJECT_SAMPLE_FACTORS - Sample006 Factor:POAG Folder Name=Sanjoy_G29_05202019 SUBJECT_SAMPLE_FACTORS - Sample007 Factor:POAG Folder Name=Sanjoy_G30_05202019 SUBJECT_SAMPLE_FACTORS - Sample008 Factor:POAG Folder Name=Sanjoy_G31_05212019 SUBJECT_SAMPLE_FACTORS - Sample009 Factor:POAG Folder Name=Sanjoy_G33_05202019 SUBJECT_SAMPLE_FACTORS - Sample010 Factor:POAG Folder Name=Sanjoy_G34_05202019 SUBJECT_SAMPLE_FACTORS - Sample011 Factor:POAG Folder Name=Sanjoy_G35_05162019 SUBJECT_SAMPLE_FACTORS - Sample012 Factor:POAG Folder Name=Sanjoy_G36_05172019 SUBJECT_SAMPLE_FACTORS - Sample013 Factor:POAG Folder Name=Sanjoy_G38_05172019 SUBJECT_SAMPLE_FACTORS - Sample014 Factor:POAG Folder Name=Sanjoy_G39_05202019 SUBJECT_SAMPLE_FACTORS - Sample015 Factor:POAG Folder Name=Sanjoy_G40_05172019 SUBJECT_SAMPLE_FACTORS - Sample016 Factor:POAG Folder Name=Sanjoy_G41_05202019 SUBJECT_SAMPLE_FACTORS - Sample017 Factor:POAG Folder Name=Sanjoy_G42_05172019 SUBJECT_SAMPLE_FACTORS - Sample018 Factor:POAG Folder Name=Sanjoy_G43_05202019 SUBJECT_SAMPLE_FACTORS - Sample019 Factor:POAG Folder Name=Sanjoy_G44_05202019 SUBJECT_SAMPLE_FACTORS - Sample020 Factor:POAG Folder Name=Sanjoy_G45_05202019 SUBJECT_SAMPLE_FACTORS - Sample021 Factor:CONTROL Folder Name=Sanjoy_N12_05202019 SUBJECT_SAMPLE_FACTORS - Sample022 Factor:CONTROL Folder Name=Sanjoy_N14_05202019 SUBJECT_SAMPLE_FACTORS - Sample023 Factor:CONTROL Folder Name=Sanjoy_N19_05202019 SUBJECT_SAMPLE_FACTORS - Sample024 Factor:CONTROL Folder Name=Sanjoy_N28_05172019 SUBJECT_SAMPLE_FACTORS - Sample025 Factor:CONTROL Folder Name=Sanjoy_N29_05172019 SUBJECT_SAMPLE_FACTORS - Sample026 Factor:CONTROL Folder Name=Sanjoy_N30_05172019 SUBJECT_SAMPLE_FACTORS - Sample027 Factor:CONTROL Folder Name=Sanjoy_N4_05172019 SUBJECT_SAMPLE_FACTORS - Sample028 Factor:CONTROL Folder Name=Sanjoy_N55_05172019 SUBJECT_SAMPLE_FACTORS - Sample029 Factor:CONTROL Folder Name=Sanjoy_N57_05202019 SUBJECT_SAMPLE_FACTORS - Sample030 Factor:CONTROL Folder Name=Sanjoy_N58_05202019 SUBJECT_SAMPLE_FACTORS - Sample031 Factor:CONTROL Folder Name=Sanjoy_N59_05202019 SUBJECT_SAMPLE_FACTORS - Sample032 Factor:CONTROL Folder Name=Sanjoy_N5_05202019 SUBJECT_SAMPLE_FACTORS - Sample033 Factor:CONTROL Folder Name=Sanjoy_N60_05212019 SUBJECT_SAMPLE_FACTORS - Sample034 Factor:CONTROL Folder Name=Sanjoy_N61_05202019 SUBJECT_SAMPLE_FACTORS - Sample035 Factor:CONTROL Folder Name=Sanjoy_N62_05172019 SUBJECT_SAMPLE_FACTORS - Sample036 Factor:CONTROL Folder Name=Sanjoy_N64_05172019 SUBJECT_SAMPLE_FACTORS - Sample037 Factor:CONTROL Folder Name=Sanjoy_N65_05172019 SUBJECT_SAMPLE_FACTORS - Sample038 Factor:CONTROL Folder Name=Sanjoy_N66_05172019 SUBJECT_SAMPLE_FACTORS - Sample039 Factor:CONTROL Folder Name=Sanjoy_N67_05212019 SUBJECT_SAMPLE_FACTORS - Sample040 Factor:CONTROL Folder Name=Sanjoy_N68_05202019 SUBJECT_SAMPLE_FACTORS - Sample041 Factor:CONTROL Folder Name=Sanjoy_N69_05212019 SUBJECT_SAMPLE_FACTORS - Sample042 Factor:CONTROL Folder Name=Sanjoy_N70_05202019 SUBJECT_SAMPLE_FACTORS - Sample043 Factor:CONTROL Folder Name=Sanjoy_N72_05202019 SUBJECT_SAMPLE_FACTORS - Sample044 Factor:CONTROL Folder Name=Sanjoy_N73_05162019 SUBJECT_SAMPLE_FACTORS - Sample045 Factor:CONTROL Folder Name=Sanjoy_N75_05172019 #COLLECTION CO:COLLECTION_SUMMARY Aqueous Humor samples of VA patients with POAG and Control were taken. CO:SAMPLE_TYPE Eye tissue CO:COLLECTION_METHOD All materials were collected from human donors without identifiers under CO:COLLECTION_METHOD institutional review board exemption/approval. We acquired 58 aqueous humor (AH) CO:COLLECTION_METHOD samples from participants at the Veterans Administration (VA) Medical Center CO:COLLECTION_METHOD (Miami, FL). Patient samples used for 1H-Nuclear Magnetic Resonance (NMR) and CO:COLLECTION_METHOD Isotopic Ratio Outlier Analysis (IROA) consisted of individuals with POAG (n=23) CO:COLLECTION_METHOD and non-POAG controls (n=35). #TREATMENT TR:TREATMENT_SUMMARY No Treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Each NMR sample contained 50 μL of volume (45 μL of liquid sample + 5 μL of SP:SAMPLEPREP_SUMMARY D2O containing 1.111 mM DSS), with 10% D2O and 0.111 mM DSS. #ANALYSIS AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Bruker Avance NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 2D-1H-1H NM:SPECTROMETER_FREQUENCY 600 MHz #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS Arbitrary Unites NMR_METABOLITE_DATA_START Samples Sample005 Sample006 Sample007 Sample008 Sample009 Sample010 Sample011 Sample012 Sample013 Sample014 Sample015 Sample016 Sample017 Sample018 Sample019 Sample020 Sample021 Sample022 Sample023 Sample024 Sample025 Sample026 Sample027 Sample028 Sample029 Sample030 Sample031 Sample032 Sample033 Sample034 Sample035 Sample036 Sample037 Sample038 Sample039 Sample040 Sample041 Sample042 Sample043 Sample044 Sample045 Factors Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL Factor:CONTROL DSS 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 2-Hydroxy isovalerate 0.003 0.008 0.005 0.034 0.009 0.007 0.004 0.005 0.004 0.004 0.009 0.007 0.004 0.008 0.007 0.005 0.009 0.004 0.005 0.011 0.004 0.034 0.009 0.004 0.004 0.003 0.003 0.005 0.005 0.006 0.005 0.004 0.004 0.004 0.008 0.007 0.031 0.003 0.007 0.008 0.003 2-Hydroxy-butyrate 0.056 0.091 0.064 0.305 0.106 0.06 0.067 0.062 0.06 0.054 0.1 0.107 0.073 0.072 0.176 0.072 0.062 0.054 0.041 0.084 0.119 0.137 0.083 0.08 0.062 0.047 0.039 0.079 0.051 0.04 0.064 0.057 0.066 0.045 0.045 0.074 0.089 0.051 0.059 0.096 0.088 Leucine 0.187 0.192 0.129 0.387 0.186 0.192 0.18 0.136 0.146 0.164 0.18 0.283 0.115 0.179 0.2 0.231 0.129 0.144 0.113 0.15 0.21 0.307 0.205 0.239 0.212 0.148 0.114 0.275 0.196 0.161 0.178 0.213 0.186 0.172 0.14 0.118 0.201 0.147 0.279 0.3 0.183 Isoleucine 0.116 0.102 0.084 0.254 0.118 0.142 0.134 0.09 0.085 0.101 0.118 0.192 0.073 0.123 0.124 0.139 0.095 0.087 0.102 0.112 0.135 0.239 0.154 0.15 0.156 0.1 0.069 0.187 0.124 0.103 0.121 0.12 0.11 0.134 0.103 0.099 0.125 0.093 0.219 0.182 0.121 Valine 0.382 0.321 0.239 0.615 0.323 0.359 0.312 0.218 0.274 0.325 0.317 0.495 0.231 0.325 0.338 0.401 0.19 0.247 0.196 0.265 0.391 0.411 0.295 0.407 0.361 0.315 0.221 0.471 0.332 0.265 0.308 0.326 0.315 0.335 0.269 0.204 0.264 0.289 0.423 0.362 0.3 Isobutyrate 0.01 0.008 0.008 0.023 0.011 0.012 0.009 0.007 0.008 0.009 0.011 0.012 0.008 0.009 0.011 0.009 0.004 0.007 0.006 0.008 0.011 0.014 0.009 0.017 0.009 0.008 0.006 0.01 0.008 0.007 0.009 0.009 0.01 0.008 0.008 0.007 0.007 0.006 0.01 0.009 0.009 2-methyl glutarate 0.017 0.022 0.021 0.047 0.015 0.012 0.022 0.014 0.015 0.019 0.013 0.025 0.014 0.026 0.025 0.021 0.008 0.011 0.016 0.02 0.022 0.02 0.016 0.031 0.022 0.009 0.018 0.025 0.024 0.016 0.022 0.012 0.021 0.023 0.022 0.021 0.012 0.024 0.02 0.016 0.008 3-methyl-2-oxovalerate 0.018 0.022 0.022 0.04 0.036 0.031 0.026 0.02 0.02 0.014 0.037 0.022 0.022 0.02 0.02 0.017 0.02 0.018 0.017 0.021 0.02 0.071 0.02 0.013 0.012 0.024 0.011 0.02 0.009 0.016 0.017 0.021 0.018 0.02 0.008 0.017 0.03 0.01 0.011 0.028 0.023 Propylene glycol 0.019 0.318 0.029 0.037 0.025 0.035 0.046 0.02 0.03 0.018 0.031 0.026 0.017 0.027 0.024 0.018 0.056 0.019 0.03 0.034 0.017 0.252 0.03 0.031 0.014 0.034 0.029 0.017 0.025 0.018 0.037 0.04 0.02 0.03 0.017 0.102 0.062 0.018 0.029 0.074 0.026 3-Hydroxy-butyrate 0.037 0.049 0.053 0.489 0.065 0.077 0.885 0.204 0.218 0.043 0.064 0.13 0.185 0.054 0.081 0.076 0.038 0.036 0.213 0.076 0.05 0.126 0.093 0.26 0.077 0.044 0.034 0.105 0.338 0.091 0.134 0.244 0.13 0.318 0.037 0.102 0.091 0.043 0.141 0.099 0.112 3-Hydroxy isovalerate 0.016 0.019 0.015 0.022 0.02 0.159 0.421 0.054 0.025 0.037 0.021 0.017 0.018 0.017 0.106 0.02 0.016 0.012 0.015 0.136 0.014 0.098 0.03 0.178 0.026 0.012 0.014 0.015 0.012 0.015 0.026 0.025 0.026 0.027 0.013 0.015 0.012 0.01 0.016 0.356 0.625 Lactate 3.579 4.029 5.209 9.201 7.161 7.153 6.107 5.859 6.014 4.248 7.101 4.773 6.254 4.405 5.516 5.43 3.126 3.58 4.132 5.577 5.729 8.105 6.78 6.621 7.138 5.299 3.546 7.164 6.281 4.995 5.161 5.67 5.25 5.483 5.252 6.833 7.338 5.443 5.953 6.313 6.513 Alanine 0.221 0.277 0.281 0.584 0.314 0.343 0.277 0.309 0.299 0.341 0.314 0.419 0.225 0.228 0.357 0.317 0.165 0.239 0.268 0.253 0.384 0.311 0.292 0.294 0.307 0.345 0.221 0.393 0.358 0.272 0.305 0.261 0.361 0.303 0.264 0.244 0.262 0.278 0.514 0.252 0.364 Arginine 0.362 0.394 0.425 0.79 0.484 0.455 0.444 0.371 0.276 0.392 0.438 0.385 0.239 0.432 0.469 0.524 0.245 0.311 0.202 0.431 0.341 0.507 0.458 0.335 0.343 0.302 0.307 0.428 0.225 0.37 0.337 0.293 0.497 0.414 0.269 0.394 0.272 0.358 0.575 0.409 0.346 Acetate 0.147 0.309 0.301 0.685 0.216 0.267 0.242 0.216 0.213 0.269 0.171 0.293 0.261 0.222 0.436 0.206 0.187 0.165 0.17 0.238 0.227 1.173 0.259 0.221 0.242 0.154 0.156 0.301 0.203 0.198 0.217 0.236 0.226 0.23 0.207 0.23 0.374 0.214 0.25 0.296 0.187 Unknown 0.34 0.393 0.547 0.116 0.175 0.149 1.335 0.491 0.303 0.449 0.165 0.345 0.414 0.334 0.935 0.376 0.057 0.291 0.26 0.649 0.412 0.349 0.118 0.412 0.051 0.103 0.498 0.369 0.427 0.119 0.15 0.492 0.177 0.595 0.044 0.219 1.194 0.116 0.148 0.176 0.08 Pyruvate 0.012 0.004 0.015 0.031 0.057 0.057 0.017 0.015 0.008 0.016 0.08 0.01 0.013 0.013 0.023 0.017 0.024 0.016 0.005 0.026 0.006 0.062 0.022 0 0.001 0.071 0.011 0.014 0 0.014 0.008 0.021 0.025 0.018 0 0.011 0.017 0.024 0.01 0.027 0.068 Succinate 0.017 0.019 0.021 0.019 0.035 0.017 0.017 0.012 0.006 0.015 0.026 0.017 0.013 0.022 0.031 0.023 0.02 0.017 0.008 0.022 0.016 0.026 0.019 0.01 0.007 0.022 0.021 0.024 0.006 0.014 0.01 0.009 0.021 0.018 0.011 0.02 0.012 0.021 0.016 0.019 0.007 Glutamine 0.697 0.824 0.851 2.226 1.016 1 0.781 0.885 0.645 0.972 0.986 0.815 0.708 0.717 1.078 0.928 0.605 0.64 0.55 0.768 0.787 1.428 0.985 0.82 0.777 0.632 0.721 0.959 0.722 0.807 0.754 0.602 1.022 0.961 0.591 0.863 0.581 0.753 1.072 0.713 0.65 Citrate 0.109 0.108 0.221 0.46 0.235 0.294 0.261 0.164 0.106 0.222 0.219 0.145 0.115 0.173 0.316 0.211 0.135 0.142 0.104 0.294 0.141 0.179 0.259 0.103 0.117 0.151 0.107 0.221 0.083 0.198 0.114 0.132 0.31 0.207 0.059 0.229 0.094 0.2 0.248 0.158 0.075 Lysine 0.14 0.172 0.197 0.466 0.252 0.223 0.262 0.252 0.117 0.204 0.252 0.185 0.117 0.186 0.271 0.234 0.131 0.158 0.075 0.272 0.161 0.203 0.224 0.157 0.148 0.147 0.129 0.234 0.085 0.186 0.174 0.134 0.282 0.207 0.113 0.189 0.103 0.211 0.228 0.16 0.132 Creatine 0.177 0.148 0.146 0.415 0.18 0.169 0.138 0.141 0.118 0.184 0.163 0.164 0.122 0.159 0.235 0.222 0.087 0.126 0.09 0.177 0.237 0.172 0.158 0.137 0.137 0.1 0.121 0.171 0.093 0.138 0.131 0.126 0.185 0.131 0.123 0.141 0.105 0.128 0.225 0.138 0.139 Dimethyl sulfone 0.015 0.016 0.019 0.04 0.021 0.017 0.019 0.011 0.012 0.018 0.024 0.014 0.018 0.018 0.022 0.021 0.011 0.012 0.006 0.026 0.014 0.017 0.021 0.009 0.01 0.013 0.013 0.024 0.002 0.015 0.021 0.019 0.025 0.023 0.008 0.027 0.007 0.022 0.013 0.015 0.009 Choline 0.009 0.011 0.019 0.035 0.018 0.021 0.016 0.015 0.01 0.02 0.017 0.014 0.012 0.015 0.023 0.019 0.011 0.011 0.008 0.023 0.013 0.013 0.023 0.012 0.012 0.01 0.01 0.018 0.006 0.017 0.012 0.01 0.02 0.016 0.01 0.014 0.01 0.018 0.019 0.011 0.009 Carnitine 0.01 0.022 0.019 0.056 0.026 0.021 0.02 0.016 0.018 0.025 0.027 0.021 0.019 0.02 0.036 0.02 0.016 0.017 0.013 0.038 0.021 0.024 0.024 0.022 0.02 0.016 0.017 0.025 0.013 0.019 0.018 0.017 0.024 0.02 0.017 0.015 0.022 0.016 0.027 0.02 0.014 Betaine 0.012 0.023 0.024 0.076 0.024 0.026 0.024 0.02 0.019 0.023 0.022 0.023 0.025 0.015 0.038 0.021 0.031 0.016 0.02 0.034 0.022 0.051 0.028 0.031 0.052 0.012 0.016 0.024 0.018 0.017 0.022 0.02 0.02 0.023 0.016 0.024 0.022 0.018 0.046 0.021 0.021 Glycerol 0.18 0.183 0.225 0.439 0.226 0.247 0.252 0.133 0.129 0.249 0.195 0.216 0.152 0.227 0.354 0.227 0.128 0.158 0.136 0.269 0.182 0.196 0.264 0.214 0.151 0.124 0.167 0.263 0.143 0.206 0.189 0.158 0.25 0.224 0.155 0.197 0.212 0.196 0.255 0.202 0.144 Creatinine 0.053 0.058 0.052 0.152 0.069 0.074 0.073 0.046 0.053 0.07 0.073 0.058 0.062 0.045 0.123 0.08 0.028 0.037 0.037 0.081 0.064 0.053 0.072 0.074 0.051 0.039 0.029 0.081 0.048 0.054 0.063 0.055 0.087 0.076 0.045 0.061 0.052 0.059 0.086 0.068 0.058 myo-Inositol 0.053 0.051 0.052 0.091 0.048 0.062 0.073 0.034 0.038 0.07 0.051 0.038 0.028 0.036 0.106 0.042 0.011 0.019 0.028 0.07 0.014 0.021 0.09 0.079 0.043 0.015 0.029 0.042 0.018 0.041 0.04 0.038 0.065 0.065 0.032 0.048 0.035 0.057 0.046 0.055 0.034 Ascorbate 0 0.015 0.02 0.004 0.007 0.024 0.009 0 0.01 0.016 0.004 0.021 0.016 0.01 0.011 0.009 0.004 0.004 0.001 0 0 0.001 0.033 0.02 0.003 0 0.001 0 0.004 0 0 0.003 0.005 0.016 0.007 0.004 0.003 0.005 0 0.003 0 Glucose 0.091 0.182 0.153 0.957 0.281 0.176 0.065 0.054 0.205 0.332 0.194 0.298 0.038 0.076 0.03 0.206 0.08 0.192 0.096 0.551 0.284 0.169 0.355 0.792 0.083 0.116 0.216 0.22 0.068 0.135 0.121 0.013 0 0.124 0.051 0.171 0.095 0.159 0.226 0.187 0.134 Tyrosine 0.096 0.08 0.082 0.117 0.109 0.094 0.131 0.071 0.077 0.113 0.085 0.114 0.099 0.09 0.05 0.097 0.041 0.053 0.07 0.102 0.073 0.081 0.079 0.108 0.116 0.105 0.095 0.092 0.088 0.101 0.118 0.089 0.121 0.107 0.083 0.229 0.09 0.067 0.123 0.119 0.113 Histidine 0.038 0.054 0.064 0.12 0.067 0.055 0.061 0.045 0.049 0.061 0.04 0.045 0.042 0.026 0.024 0.037 0.027 0.023 0.044 0.022 0.011 0.053 0.032 0.067 0.057 0.043 0.06 0.049 0.057 0.058 0.032 0.029 0.046 0.045 0.045 0.041 0.027 0.017 0.051 0.065 0.054 Phenylalanine 0.101 0.076 0.061 0.175 0.079 0.099 0.085 0.078 0.09 0.087 0.064 0.104 0.07 0.056 0.078 0.082 0.04 0.049 0.055 0.076 0.083 0.108 0.072 0.143 0.1 0.08 0.081 0.128 0.094 0.092 0.107 0.096 0.095 0.109 0.066 0.183 0.067 0.066 0.112 0.124 0.086 Tryptophan 0.015 0.027 0.015 0.015 0.019 0.025 0.03 0.022 0.017 0.02 0.008 0.029 0.017 0.01 0.016 0.011 0.014 0.007 0.013 0.019 0.02 0.019 0.014 0.026 0.009 0.022 0.025 0.021 0.018 0.022 0.033 0.013 0.016 0.018 0.016 0.033 0.016 0.015 0.022 0.042 0.016 4-Hydroxybenzoate 0.032 0.04 0.029 0.071 0.03 0.043 0.037 0.04 0.035 0.042 0.027 0.042 0.027 0.032 0.033 0.049 0.018 0.024 0.02 0.021 0.034 0.045 0.028 0.045 0.039 0.034 0.044 0.042 0.039 0.033 0.049 0.033 0.043 0.05 0.025 0.039 0.027 0.036 0.041 0.05 0.037 Formate 0.01 0.016 0.012 0.043 0.004 0.019 0.015 0.011 0.01 0.016 0.003 0.017 0.01 0.006 0.017 0.019 0.011 0.021 0.015 0.012 0.009 0.01 0.018 0.011 0.016 0.013 0.012 0.017 0.025 0 0 0.02 0.017 0.009 0.016 0.035 0.018 0.013 0.03 0.009 0.01 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID PUBCHEM ID DSS 2955 2-Hydroxy isovalerate 2-Hydroxy-butyrate C05984 11266 Leucine C16439 857 Isoleucine C16434 791 Valine C16436 1182 Isobutyrate C02632 6590 2-methyl glutarate 3-methyl-2-oxovalerate 53436912 Propylene glycol C00583 1030 3-Hydroxy-butyrate 3541112 3-Hydroxy isovalerate Lactate C01432 612 Alanine C01401 602 Arginine C02385 232 Acetate C00033 175 Unknown Pyruvate C00022 1060 Succinate C00042 1110 Glutamine C00303 738 Citrate C00158 311 Lysine C16440 866 Creatine C00300 586 Dimethyl sulfone C11142 6213 Choline C00114 305 Carnitine C00487 85 Betaine C00719 247 Glycerol C00116 753 Creatinine C00791 588 myo-Inositol C00137 892 Ascorbate C00072 235 Glucose C00031 C00293 206 Tyrosine C00082 C01536 1153 Histidine C00768 773 Phenylalanine C02057 994 Tryptophan C00078 C00806 1148 4-Hydroxybenzoate C00156 135 Formate C00058 283 METABOLITES_END #END