#METABOLOMICS WORKBENCH sbhattacharya_20191126_075116_mwtab.txt DATATRACK_ID:1859 STUDY_ID:ST001284 ANALYSIS_ID:AN002128 PROJECT_ID:PR000868 VERSION 1 CREATED_ON November 26, 2019, 11:33 am #PROJECT PR:PROJECT_TITLE Pseudoexfoliation Syndrome Humor Metabolites from Veterans Affairs Patients PR:PROJECT_TYPE NMR PR:PROJECT_SUMMARY We performed high-performance liquid chromatography-tandem mass spectrometry PR:PROJECT_SUMMARY (LC-MS/MS) Isotopic Ratio Outlier Analysis of aqueous humor samples from PR:PROJECT_SUMMARY patients with pseudoexfoliation syndrome (PEX). The PEX patient AH samples were PR:PROJECT_SUMMARY subjected to 1H-NMR spectroscopy for the identification of metabolites using PR:PROJECT_SUMMARY HSQC and TOCSY techniques. PR:INSTITUTE Bascom Palmer Eye Institute, University of Miami 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 Pseudoexfoliation Aqueous Humor Metabolites from Veterans Affairs Patients NMR ST:STUDY_TITLE (part-II) ST:STUDY_SUMMARY The PEX patient AH samples were subjected to 1H-NMR spectroscopy for the ST:STUDY_SUMMARY identification of metabolites using HSQC and TOCSY techniques. ST:INSTITUTE Bascom Palmer Eye Institute, University of Miami ST:DEPARTMENT Opthalmology 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 1 ST:TOTAL_SUBJECTS 31 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Sample005 Treatment:PXE Folder Name=Sanjoy_X145_05202019 SUBJECT_SAMPLE_FACTORS - Sample006 Treatment:PXE Folder Name=Sanjoy_X154_05202019 SUBJECT_SAMPLE_FACTORS - Sample007 Treatment:PXE Folder Name=Sanjoy_X167_05202019 SUBJECT_SAMPLE_FACTORS - Sample008 Treatment:PXE Folder Name=Sanjoy_X187_05202019 SUBJECT_SAMPLE_FACTORS - Sample009 Treatment:PXE Folder Name=Sanjoy_X188_05212019 SUBJECT_SAMPLE_FACTORS - Sample010 Treatment:PXE Folder Name=Sanjoy_X197_05172019 SUBJECT_SAMPLE_FACTORS - Sample011 Treatment:PXE Folder Name=Sanjoy_X200_05162019 SUBJECT_SAMPLE_FACTORS - Sample012 Treatment:PXE Folder Name=Sanjoy_X219_05162019 SUBJECT_SAMPLE_FACTORS - Sample013 Treatment:PXE Folder Name=Sanjoy_X336_05172019 SUBJECT_SAMPLE_FACTORS - Sample014 Treatment:PXE Folder Name=Sanjoy_X352_05202019 SUBJECT_SAMPLE_FACTORS - Sample015 Treatment:PXE Folder Name=Sanjoy_X359_05202019 SUBJECT_SAMPLE_FACTORS - Sample016 Treatment:PXE Folder Name=Sanjoy_X362_05202019 SUBJECT_SAMPLE_FACTORS - Sample017 Treatment:PXE Folder Name=Sanjoy_X379_05202019 SUBJECT_SAMPLE_FACTORS - Sample018 Treatment:PXE Folder Name=Sanjoy_X406_05212019 SUBJECT_SAMPLE_FACTORS - Sample019 Treatment:PXE Folder Name=Sanjoy_X413_05202019 SUBJECT_SAMPLE_FACTORS - Sample020 Treatment:PXE Folder Name=Sanjoy_X418_05172019 SUBJECT_SAMPLE_FACTORS - Sample021 Treatment:PXE Folder Name=Sanjoy_X423_05172019 SUBJECT_SAMPLE_FACTORS - Sample022 Treatment:PXE Folder Name=Sanjoy_X425_05172019 SUBJECT_SAMPLE_FACTORS - Sample023 Treatment:PXE Folder Name=Sanjoy_X449_05202019 SUBJECT_SAMPLE_FACTORS - Sample024 Treatment:PXE Folder Name=Sanjoy_X459_05202019 SUBJECT_SAMPLE_FACTORS - Sample025 Treatment:PXE Folder Name=Sanjoy_X464_05202019 SUBJECT_SAMPLE_FACTORS - Sample026 Treatment:PXE Folder Name=Sanjoy_X483_05202019 SUBJECT_SAMPLE_FACTORS - Sample027 Treatment:PXE Folder Name=Sanjoy_X485_05202019 SUBJECT_SAMPLE_FACTORS - Sample028 Treatment:PXE Folder Name=Sanjoy_X559_05202019 SUBJECT_SAMPLE_FACTORS - Sample029 Treatment:PXE Folder Name=Sanjoy_X561_05172019 SUBJECT_SAMPLE_FACTORS - Sample030 Treatment:PXE Folder Name=Sanjoy_X562_05162019 SUBJECT_SAMPLE_FACTORS - Sample031 Treatment:PXE Folder Name=Sanjoy_X579_05172019 SUBJECT_SAMPLE_FACTORS - Sample032 Treatment:PXE Folder Name=Sanjoy_X586_05202019 SUBJECT_SAMPLE_FACTORS - Sample033 Treatment:PXE Folder Name=Sanjoy_X598_05202019 SUBJECT_SAMPLE_FACTORS - Sample034 Treatment:PXE Folder Name=Sanjoy_X653_05202019 SUBJECT_SAMPLE_FACTORS - Sample035 Treatment:PXE Folder Name=Sanjoy_X655_05212019 #COLLECTION CO:COLLECTION_SUMMARY All materials were collected from human donors without identifiers under CO:COLLECTION_SUMMARY institutional review board exemption/approval. We acquired 31 aqueous humor (AH) CO:COLLECTION_SUMMARY samples from participants at the Veterans Administration (VA) Medical Center CO:COLLECTION_SUMMARY (Miami, FL). Patient samples used for NMR consisted of individuals with PEX CO:COLLECTION_SUMMARY (n=31). CO:SAMPLE_TYPE Eye tissue CO:COLLECTION_LOCATION 1201 NW 16th St, Miami, FL 33125 #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 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 Factors Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE Treatment:PXE 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 2-Hydroxy isovalerate 0.005 0.005 0.003 0.006 0.003 0.006 0.006 0.002 0.004 0.005 0.003 0.011 0.006 0.005 0.004 0.005 0.006 0.004 0.006 0.005 0.005 0.003 0.005 0.008 0.004 0.005 0.006 0.009 0.003 0.005 0.001 2-Hydroxy-butyrate 0.062 0.076 0.038 0.077 0.039 0.077 0.091 0.056 0.088 0.065 0.052 0.116 0.043 0.054 0.07 0.093 0.077 0.058 0.063 0.077 0.043 0.047 0.068 0.097 0.093 0.078 0.084 0.093 0.048 0.074 0.033 Leucine 0.156 0.173 0.085 0.195 0.091 0.222 0.147 0.134 0.22 0.193 0.112 0.258 0.162 0.115 0.187 0.193 0.201 0.175 0.151 0.249 0.102 0.133 0.178 0.194 0.226 0.166 0.22 0.23 0.17 0.141 0.112 Isoleucine 0.108 0.103 0.045 0.124 0.056 0.141 0.103 0.08 0.127 0.115 0.064 0.181 0.114 0.072 0.12 0.123 0.136 0.12 0.106 0.135 0.072 0.083 0.122 0.125 0.155 0.137 0.133 0.155 0.107 0.079 0.073 Valine 0.292 0.335 0.171 0.355 0.175 0.392 0.335 0.247 0.437 0.337 0.217 0.481 0.265 0.241 0.379 0.43 0.364 0.354 0.333 0.375 0.196 0.259 0.351 0.357 0.372 0.337 0.374 0.406 0.393 0.306 0.236 Isobutyrate 0.008 0.009 0.005 0.009 0.005 0.011 0.009 0.007 0.013 0.009 0.007 0.011 0.007 0.006 0.011 0.014 0.011 0.01 0.009 0.009 0.007 0.007 0.009 0.011 0.01 0.009 0.01 0.01 0.008 0.009 0.006 2-methyl glutarate 0.022 0.022 0.007 0.038 0.012 0.022 0.017 0.012 0.028 0.027 0.019 0.026 0.015 0.022 0.023 0.021 0.028 0.022 0.018 0.013 0.019 0.011 0.018 0.022 0.016 0.012 0.016 0.029 0.019 0.021 0.014 3-methyl-2-oxovalerate 0.012 0.011 0.013 0.015 0.014 0.016 0.032 0.016 0.021 0.012 0.005 0.032 0.011 0.01 0.009 0.026 0.021 0.014 0.019 0.023 0.014 0.016 0.022 0.026 0.019 0.022 0.027 0.013 0.011 0.019 0.007 Propylene glycol 0.014 0.012 0.007 0.036 0.008 0.016 0.013 0.012 0.016 0.014 0.009 0.04 0.033 0.023 0.008 0.027 0.024 0.01 0.018 0.021 0.02 0.014 0.02 0.024 0.006 0.007 0.016 0.015 0.013 0.045 0.007 3-Hydroxy-butyrate 0.047 0.513 0.035 0.203 0.042 0.124 0.214 0.187 0.147 0.05 0.031 0.068 0.083 0.048 0.047 0.097 0.146 0.079 0.051 0.05 0.067 0.065 0.057 0.098 0.036 0.046 0.156 0.076 0.04 0.059 0.118 3-Hydroxy isovalerate 0.018 0.017 0.01 0.014 0.01 0.041 0.027 0.027 0.035 0.015 0.013 0.022 0.05 0.013 0.013 0.046 0.075 0.042 0.013 0.017 0.019 0.012 0.016 0.018 0.025 0.006 0.026 0.02 0.013 0.017 0.01 Lactate 5.822 6.831 5.746 6.215 6.338 6.977 7.001 4.934 8.641 6.708 4.471 6.946 5.138 5.667 7.227 7.222 6.869 6.16 5.387 6.637 3.037 4.171 7.056 7.428 5.563 6.098 7.222 8.646 4.387 7.558 3.271 Alanine 0.27 0.41 0.251 0.341 0.247 0.416 0.321 0.221 0.496 0.416 0.235 0.403 0.335 0.347 0.391 0.421 0.34 0.307 0.318 0.347 0.192 0.251 0.404 0.365 0.209 0.245 0.368 0.409 0.296 0.44 0.162 Arginine 0.275 0.374 0.222 0.348 0.214 0.39 0.356 0.211 0.509 0.363 0.227 0.727 0.327 0.457 0.356 0.473 0.522 0.301 0.41 0.513 0.239 0.298 0.446 0.522 0.25 0.178 0.43 0.482 0.339 0.486 0.268 Acetate 0.184 0.18 0.128 0.245 7.815 0.273 0.217 0.153 0.351 0.261 0.204 0.299 0.203 0.221 0.296 0.291 0.317 0.249 0.231 0.235 0.149 0.168 0.238 0.32 0.22 0.156 0.237 0.278 0.202 0.254 0.16 Unknown 0.174 0.65 0.005 0.239 0.011 0.202 0.222 0.249 0.257 0.072 0.007 0.241 0.288 0.046 0.029 0.24 0.442 0.164 0.109 0.057 0.076 0.161 0.028 0.081 0.006 0.01 0.235 0.05 0.088 0.076 0.171 Pyruvate 0.002 0.006 0.019 0 0.005 0.012 0.031 0.003 0.019 0.002 0.002 0.045 0.01 0.017 0.009 0.023 0.027 0.002 0.023 0.035 0.007 0.014 0.016 0.017 0.003 0.028 0.018 0.004 0.014 0.023 0.011 Succinate 0.009 0.01 0.01 0.015 0.003 0.013 0.013 0.004 0.018 0.01 0.007 0.059 0.01 0.019 0.01 0.021 0.022 0.006 0.023 0.034 0.007 0.015 0.02 0.018 0.007 0.005 0.013 0.017 0.02 0.018 0.012 Glutamine 0.552 0.671 0.455 0.959 0.413 1.015 0.794 0.546 0.98 0.778 0.545 1.553 0.718 1.055 0.868 1.022 1.184 0.891 0.748 1.198 0.428 0.585 0.899 0.978 0.468 0.361 0.959 0.948 0.7 0.908 0.558 Citrate 0.089 0.229 0.068 0.16 1.834 0.215 0.124 0.028 0.236 0.107 0.078 0.438 0.198 0.258 0.196 0.27 0.309 0.121 0.213 0.309 0.069 0.14 0.185 0.216 0.072 0.068 0.072 0.196 0.136 0.272 0.144 Lysine 0.124 0.157 0.122 0.109 0.061 0.274 0.123 0.107 0.257 0.147 0.087 0.383 0.195 0.201 0.147 0.249 0.336 0.136 0.218 0.262 0.087 0.126 0.201 0.196 0.098 0.115 0.16 0.19 0.185 0.227 0.123 Creatine 0.113 0.153 0.114 0.125 0.112 0.233 0.164 0.145 0.286 0.125 0.102 0.256 0.168 0.179 0.156 0.185 0.269 0.199 0.151 0.205 0.08 0.144 0.213 0.18 0.141 0.141 0.202 0.269 0.186 0.169 0.132 Dimethyl sulfone 0.01 0.009 0.012 0.002 0.007 0.016 0.007 0.009 0.025 0.373 0.01 0.042 0.018 0.015 0.011 0.022 0.027 0.009 0.026 0.026 0.007 0.179 0.028 0.019 0.009 0.011 0.016 0.041 0.032 0.022 0.015 Choline 0.007 0.013 0.008 0.008 0.005 0.016 0.007 0.006 0.017 0.011 0.006 0.032 0.016 0.016 0.016 0.019 0.023 0.011 0.017 0.02 0.006 0.011 0.014 0.018 0.005 0.007 0.009 0.015 0.017 0.016 0.01 Carnitine 0.014 0.03 0.01 0.024 0.009 0.022 0.017 0.013 0.026 0.023 0.012 0.047 0.025 0.018 0.016 0.018 0.025 0.016 0.021 0.029 0.01 0.011 0.021 0.027 0.012 0.013 0.019 0.028 0.021 0.013 0.012 Betaine 0.02 0.024 0.018 0.043 0.014 0.022 0.018 0.011 0.025 0.023 0.015 0.052 0.026 0.022 0.023 0.019 0.023 0.018 0.015 0.025 0.008 0.014 0.022 0.026 0.016 0.013 0.022 0.029 0.03 0.023 0.014 Glycerol 0.113 0.191 0.11 0.171 0.078 0.223 0.127 0.1 0.243 0.207 0.129 0.341 0.201 0.234 0.236 0.236 0.282 0.157 0.172 0.284 0.116 0.164 0.198 0.244 0.126 0.133 0.133 0.22 0.19 0.27 0.191 Creatinine 0.031 0.058 0.036 0.063 0.047 0.077 0.073 0.047 0.114 0.058 0.047 0.094 0.045 0.083 0.061 0.091 0.111 0.068 0.049 0.077 0.028 0.053 0.073 0.085 0.055 0.066 0.069 0.097 0.048 0.084 0.065 myo-Inositol 0.025 0.068 0.023 0.035 0.011 0.074 0.043 0.026 0.089 0.043 0.016 0.086 0.042 0.06 0.066 0.09 0.085 0.065 0.043 0.068 0.008 0.035 0.056 0.099 0.031 0.049 0.057 0.096 0.047 0.095 0.038 Ascorbate 0.012 0.006 0.012 0.004 0.001 0.003 0.02 0.02 0.005 0 0.002 0.02 0 0.009 0.005 0.014 0.007 0.009 0.001 0.01 0 0.007 0.009 0.011 0.004 0 0.007 0.021 0.02 0 0 Glucose 0.321 0.237 0.083 0.173 0.004 0.11 0.188 0.307 0.421 0.036 0.184 0.47 0.232 0.006 0.247 0.256 0.104 0.262 0.272 0.203 0.048 0.162 0.346 0.135 0.147 0.224 0.015 0.161 0.256 0.487 0.085 Tyrosine 0.108 0.116 0.05 0.13 0.06 0.157 0.084 0.084 0.122 0.09 0.072 0.155 0.112 0.139 0.084 0.072 0.107 0.103 0.118 0.119 0.087 0.081 0.132 0.091 0.081 0.077 0.129 0.15 0.106 0.108 0.074 Histidine 0.016 0.037 0.034 0.033 0.035 0.086 0.043 0.04 0.031 0.04 0.048 0.056 0.035 0.044 0.041 0.017 0.057 0.078 0.014 0.056 0.026 0.035 0.046 0.028 0.032 0.031 0.074 0.03 0.077 0.051 0.028 Phenylalanine 0.079 0.111 0.063 0.169 0.083 0.147 0.076 0.065 0.153 0.096 0.07 0.155 0.107 0.098 0.082 0.063 0.118 0.111 0.062 0.17 0.08 0.083 0.096 0.099 0.127 0.104 0.127 0.119 0.111 0.116 0.076 Tryptophan 0.015 0.018 0.025 0.023 0.009 0.043 0.022 0.007 0.022 0.015 0.015 0.037 0.01 0.029 0.014 0 0.037 0.022 0.013 0.032 0.009 0.022 0.022 0.022 0.027 0.013 0.03 0.019 0.029 0.02 0.021 4-Hydroxybenzoate 0.028 0.032 0.036 0.043 0.021 0.055 0.045 0.022 0.052 0.029 0.031 0.057 0.035 0.045 0.04 0.031 0.053 0.043 0.031 0.058 0.011 0.036 0.046 0.04 0.036 0.026 0.058 0.039 0.045 0.035 0.028 Formate 0.021 0.014 0.008 0.012 0.013 0.01 0.008 0.013 0.013 0.026 0.016 0.02 0.011 0.012 0.011 0.007 0.015 0.009 0.007 0.016 0.013 0.018 0.017 0.019 0.003 0.01 0.01 0.014 0.008 0.009 0.017 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