#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