#METABOLOMICS WORKBENCH Yujinlee0421_20220627_173047 DATATRACK_ID:3322 STUDY_ID:ST002256 ANALYSIS_ID:AN003685
VERSION                          	1
CREATED_ON                       	08-18-2022
#PROJECT
PR:PROJECT_TITLE                 	Mechanistic study of pediatric obesity through metabolomics and metagenomics
PR:PROJECT_SUMMARY               	Pediatric obesity has grown as an important global health problem in the world.
PR:PROJECT_SUMMARY               	Pediatric obesity affects all the organs and it is closely linked to risks of
PR:PROJECT_SUMMARY               	metabolic diseases such as diabetes, cardiovascular disease, and mental disease.
PR:PROJECT_SUMMARY               	Although many researchers reported results about the pediatric obesity study,
PR:PROJECT_SUMMARY               	the mechanism of both pediatric obesity and its treatment remains unclear.
PR:PROJECT_SUMMARY               	Therefore, we investigated the metabolomic pathways related to pediatric obesity
PR:PROJECT_SUMMARY               	and the treatment through metabolomics and metagenomics approaches.
PR:INSTITUTE                     	Department of Clinical Pharmacology and Therapeutics, Seoul National University
PR:INSTITUTE                     	College of Medicine and Hospital
PR:LAST_NAME                     	Lee
PR:FIRST_NAME                    	Yujin
PR:ADDRESS                       	101 Daehak-ro, Jongno-gu, Seoul 110-799, Korea, Seoul, Seoul, 03080, Korea,
PR:ADDRESS                       	South
PR:EMAIL                         	yoojinlee@snu.ac.kr
PR:PHONE                         	+82-10-3380-4686
PR:DOI                           	http://dx.doi.org/10.21228/M86H66
#STUDY
ST:STUDY_TITLE                   	Metabolomics and metagenomics of pediatric obesity (Serum)
ST:STUDY_SUMMARY                 	Pediatric obesity has grown as important global health problem in the world. The
ST:STUDY_SUMMARY                 	pediatric obesity affects all the organs and it is closely linked to risks of
ST:STUDY_SUMMARY                 	metabolic diseases such as diabetes, cardiovascular disease, and mental disease.
ST:STUDY_SUMMARY                 	However, the mechanism of both the pediatric obesity and treatment of the
ST:STUDY_SUMMARY                 	obesity remains unclear. Therefore, we investigated metabolomic pathways related
ST:STUDY_SUMMARY                 	to the pediatric obesity and the treatment through metabolomics and metagenomics
ST:STUDY_SUMMARY                 	approaches.
ST:INSTITUTE                     	Seoul National University College of Medicine and Hospital
ST:LAST_NAME                     	Lee
ST:FIRST_NAME                    	Yujin
ST:ADDRESS                       	101, Daehak-ro, Jongno-gu, Seoul, Republic of Korea
ST:EMAIL                         	yoojinlee@snu.ac.kr
ST:PHONE                         	+821033804686
ST:SUBMIT_DATE                   	2022-06-27
#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           	Nor03	N03	Gender:F | Group:Normal	Race=Asian; RAW_FILE_NAME=N03_01
SUBJECT_SAMPLE_FACTORS           	Nor05	N05	Gender:F | Group:Normal	Race=Asian; RAW_FILE_NAME=N05_01
SUBJECT_SAMPLE_FACTORS           	Nor08	N08	Gender:F | Group:Normal	Race=Asian; RAW_FILE_NAME=N08_01
SUBJECT_SAMPLE_FACTORS           	Nor10	N10	Gender:F | Group:Normal	Race=Asian; RAW_FILE_NAME=N10_01
SUBJECT_SAMPLE_FACTORS           	Nor12	N12	Gender:F | Group:Normal	Race=Asian; RAW_FILE_NAME=N12_01
SUBJECT_SAMPLE_FACTORS           	Nor14	N14	Gender:F | Group:Normal	Race=Asian; RAW_FILE_NAME=N14_01
SUBJECT_SAMPLE_FACTORS           	Nor15	N15	Gender:F | Group:Normal	Race=Asian; RAW_FILE_NAME=N15_01
SUBJECT_SAMPLE_FACTORS           	Nor16	N16	Gender:F | Group:Normal	Race=Asian; RAW_FILE_NAME=N16_01
SUBJECT_SAMPLE_FACTORS           	Nor22	N22	Gender:F | Group:Normal	Race=Asian; RAW_FILE_NAME=N22_01
SUBJECT_SAMPLE_FACTORS           	Obe02	M02	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M02_01
SUBJECT_SAMPLE_FACTORS           	Obe06	M06	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M06_01
SUBJECT_SAMPLE_FACTORS           	Obe07	M07	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M07_01
SUBJECT_SAMPLE_FACTORS           	Obe08	M08	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M08_01
SUBJECT_SAMPLE_FACTORS           	Obe09	M09	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M09_01
SUBJECT_SAMPLE_FACTORS           	Obe10	M10	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M10_01
SUBJECT_SAMPLE_FACTORS           	Obe11	M11	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M11_01
SUBJECT_SAMPLE_FACTORS           	Obe14	M14	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M14_01
SUBJECT_SAMPLE_FACTORS           	Obe16	M16	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M16_01
SUBJECT_SAMPLE_FACTORS           	Obe19	M19	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M19_01
SUBJECT_SAMPLE_FACTORS           	Obe25	M25	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M25_01
SUBJECT_SAMPLE_FACTORS           	Obe29	M29	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M29_01
SUBJECT_SAMPLE_FACTORS           	Obe31	M31	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M31_01
SUBJECT_SAMPLE_FACTORS           	Obe32	M32	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M32_01
SUBJECT_SAMPLE_FACTORS           	Obe41	M41	Gender:F | Group:Obe	Race=Asian; RAW_FILE_NAME=M41_01
SUBJECT_SAMPLE_FACTORS           	Nor01	N01	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N01_01
SUBJECT_SAMPLE_FACTORS           	Nor02	N02	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N02_01
SUBJECT_SAMPLE_FACTORS           	Nor04	N04	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N04_01
SUBJECT_SAMPLE_FACTORS           	Nor06	N06	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N06_01
SUBJECT_SAMPLE_FACTORS           	Nor07	N07	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N07_01
SUBJECT_SAMPLE_FACTORS           	Nor09	N09	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N09_01
SUBJECT_SAMPLE_FACTORS           	Nor11	N11	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N11_01
SUBJECT_SAMPLE_FACTORS           	Nor13	N13	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N13_01
SUBJECT_SAMPLE_FACTORS           	Nor17	N17	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N17_01
SUBJECT_SAMPLE_FACTORS           	Nor18	N18	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N18_01
SUBJECT_SAMPLE_FACTORS           	Nor19	N19	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N19_01
SUBJECT_SAMPLE_FACTORS           	Nor20	N20	Gender:M | Group:Normal	Race=Asian; RAW_FILE_NAME=N20_01
SUBJECT_SAMPLE_FACTORS           	Obe01	M01	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M01_01
SUBJECT_SAMPLE_FACTORS           	Obe03	M03	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M03_01
SUBJECT_SAMPLE_FACTORS           	Obe04	M04	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M04_01
SUBJECT_SAMPLE_FACTORS           	Obe05	M05	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M05_01
SUBJECT_SAMPLE_FACTORS           	Obe12	M12	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M12_01
SUBJECT_SAMPLE_FACTORS           	Obe15	M15	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M15_01
SUBJECT_SAMPLE_FACTORS           	Obe17	M17	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M17_01
SUBJECT_SAMPLE_FACTORS           	Obe18	M18	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M18_01
SUBJECT_SAMPLE_FACTORS           	Obe20	M20	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M20_01
SUBJECT_SAMPLE_FACTORS           	Obe21	M21	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M21_01
SUBJECT_SAMPLE_FACTORS           	Obe22	M22	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M22_01
SUBJECT_SAMPLE_FACTORS           	Obe23	M23	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M23_01
SUBJECT_SAMPLE_FACTORS           	Obe24	M24	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M24_01
SUBJECT_SAMPLE_FACTORS           	Obe26	M26	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M26_01
SUBJECT_SAMPLE_FACTORS           	Obe28	M28	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M28_01
SUBJECT_SAMPLE_FACTORS           	Obe33	M33	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M33_01
SUBJECT_SAMPLE_FACTORS           	Obe35	M35	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M35_01
SUBJECT_SAMPLE_FACTORS           	Obe36	M36	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M36_01
SUBJECT_SAMPLE_FACTORS           	Obe37	M37	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M37_01
SUBJECT_SAMPLE_FACTORS           	Obe40	M40	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M40_01
SUBJECT_SAMPLE_FACTORS           	Obe42	M42	Gender:M | Group:Obe	Race=Asian; RAW_FILE_NAME=M42_01
#COLLECTION
CO:COLLECTION_SUMMARY            	This longitudinal cohort study is an analysis of serum samples collected from
CO:COLLECTION_SUMMARY            	obese children before and after a 2-month weight reduction program that
CO:COLLECTION_SUMMARY            	consisted of three visits to the hospital.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	Participants completed the questionnaires on general lifestyle (the time spent
TR:TREATMENT_SUMMARY             	studying and using electronic devices, the duration and frequency of regular
TR:TREATMENT_SUMMARY             	exercise, the presence of easily accessible locations to exercise, and their
TR:TREATMENT_SUMMARY             	mode of transportation to school) and eating habits (meal duration, the
TR:TREATMENT_SUMMARY             	consumption of late-night snacks, the consumption of breakfast, and the intake
TR:TREATMENT_SUMMARY             	of sugar-sweetened beverages) and submitted them at the first hospital visit.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Frozen serum samples were thawed on ice. For preparation of the serum, a 50 µL
SP:SAMPLEPREP_SUMMARY            	sample was extracted using 1 mL of N2-degassed 1st extraction solution. Then,
SP:SAMPLEPREP_SUMMARY            	the samples were mixed for 10 min and centrifuged for 10 min at 18945 RCF and
SP:SAMPLEPREP_SUMMARY            	4°C. The supernatant was dried for 6 hours at 45°C. The dried samples were
SP:SAMPLEPREP_SUMMARY            	re-extracted with 2nd extraction solution. Then, the extracted samples were
SP:SAMPLEPREP_SUMMARY            	redried for 8 hours under the same conditions used in the first extraction step.
SP:SAMPLEPREP_SUMMARY            	The dried samples were derivatized with methoxyamine at 30°C for 90 min and
SP:SAMPLEPREP_SUMMARY            	subsequently trimethylsilylated with a mixture of fatty acid methyl ester, which
SP:SAMPLEPREP_SUMMARY            	is used for the retention time index, in
SP:SAMPLEPREP_SUMMARY            	N-methyl-N-(trimethylsilyl)-trifluoroacetamide at 70°C for 45 min.
#CHROMATOGRAPHY
CH:INSTRUMENT_NAME               	Agilent 7890B
CH:COLUMN_NAME                   	Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
CH:CHROMATOGRAPHY_TYPE           	GC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Leco Pegasus HT TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:MS_COMMENTS                   	The LECO Corporation ChromaTOF®-GC software (v4.72) was used for data
MS:MS_COMMENTS                   	acquisition and extraction. This included computation of baseline (offset of 1;
MS:MS_COMMENTS                   	above the noise) and automatic entering the number of data points for smoothing.
MS:MS_COMMENTS                   	The software's Statistical Compare was used to align peaks. The MS spectral
MS:MS_COMMENTS                   	matching was performed using the NIST and Wiley9 libraries. Also, retention
MS:MS_COMMENTS                   	index method was used for identification.
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	intensity
MS_METABOLITE_DATA_START
Samples	N03	N05	N08	N10	N12	N14	N15	N16	N22	M02	M06	M07	M08	M09	M10	M11	M14	M16	M19	M25	M29	M31	M32	M41	N01	N02	N04	N06	N07	N09	N11	N13	N17	N18	N19	N20	M01	M03	M04	M05	M12	M15	M17	M18	M20	M21	M22	M23	M24	M26	M28	M33	M35	M36	M37	M40	M42
Factors	Gender:F | Group:Normal	Gender:F | Group:Normal	Gender:F | Group:Normal	Gender:F | Group:Normal	Gender:F | Group:Normal	Gender:F | Group:Normal	Gender:F | Group:Normal	Gender:F | Group:Normal	Gender:F | Group:Normal	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:F | Group:Obe	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Normal	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	Gender:M | Group:Obe	
Inosine	0.0173	0.0075	0.0167	0.0310	0.0018	0.0102	0.0056	0.0082	0.0111	0.0463	0.0228	0.0565	0.0628	0.0235	0.0365	0.1147	0.0756	0.0393	0.0637	0.0176	0.0767	0.0293	0.0309	0.0226	0.0153	0.0085	0.0083	0.0128	0.0344	0.0076	0.0152	0.0092	0.0265	0.0066	0.0103	0.0268	0.0665	0.0467	0.0307	0.0198	0.0477	0.0841	0.0772	0.0502	0.0379	0.0226	0.0693	0.0324	0.0475	0.0313	0.0208	0.0757	0.0227	0.0554	0.0733	0.0483	0.0281
L-Isoleucine	3.4415	3.2468	2.5206	2.7556	3.0969	2.8085	4.7637	2.9332	3.4577	5.7285	5.3222	4.2712	5.1945	4.3312	4.0036	4.9439	4.1320	4.8059	3.0581	3.6943	4.6839	5.5809	4.0206	3.3932	3.2948	3.7554	2.1966	2.6167	3.3681	2.9818	3.5398	2.0769	3.2064	2.8568	3.1927	3.8540	4.9155	4.1187	4.0926	4.6180	4.5832	4.7828	3.6280	4.6712	3.8870	4.0030	3.9231	6.4686	4.1603	4.0387	3.6841	3.3085	5.2659	5.0011	2.5962	4.3337	5.4662
L-Lysine	2.0464	2.0715	1.8954	2.2193	1.5866	1.7742	1.6743	1.4411	1.8499	2.4247	2.8136	2.4215	2.3164	2.2750	2.1717	2.5075	2.5447	2.5260	2.6087	2.6869	2.4719	2.9041	2.9778	2.3058	2.0363	1.7400	1.5236	1.4828	1.6669	1.4868	1.3998	1.8113	1.3595	1.8436	1.3812	1.7948	2.6796	2.9711	2.4352	2.4325	1.6830	2.6848	2.5173	1.7318	1.9370	2.4491	2.2125	3.2567	1.8535	2.2471	2.5315	2.2975	2.1584	2.4223	1.7394	2.1269	2.6804
Pimelic acid	0.5326	1.1725	0.4364	0.9846	1.6313	1.4304	1.5581	0.9678	1.1343	0.4289	0.4994	0.3523	0.5696	0.5441	0.4966	0.5287	0.4598	0.5285	0.5429	0.5285	0.4464	0.4353	0.4446	0.6289	0.9964	1.1346	0.6960	0.6556	0.5671	0.9655	1.3705	1.0251	0.8317	1.0141	0.4881	0.6090	0.3264	0.5286	0.6592	0.5385	0.5400	0.3768	0.3338	0.4198	0.6556	0.4743	0.3220	0.6181	0.4506	0.3756	0.4039	0.6092	0.6254	0.3849	0.4508	0.5262	0.6319
Suberic acid	0.0153	0.0519	0.0143	0.0437	0.0882	0.0697	0.0714	0.0408	0.0468	0.0110	0.0140	0.0111	0.0179	0.0126	0.0213	0.0207	0.0167	0.0152	0.0207	0.0166	0.0167	0.0150	0.0149	0.0184	0.0448	0.0461	0.0355	0.0206	0.0181	0.0457	0.0608	0.0449	0.0329	0.0407	0.0177	0.0189	0.0134	0.0201	0.0216	0.0214	0.0167	0.0161	0.0131	0.0173	0.0211	0.0163	0.0100	0.0192	0.0126	0.0099	0.0155	0.0134	0.0172	0.0097	0.0090	0.0121	0.0237
Taurodeoxycholic acid	0.0430	0.1470	0.0150	0.1120	0.0240	0.0680	0.1310	0.1060	0.0180	0.0090	0.0010	0.0030	0.0260		0.0100	0.0180	0.0060	0.0080	0.0010	0.0010	0.0010	0.0260	0.0190	0.0020	0.0090	0.0070	0.0260	0.0090	0.0250	0.0580	0.0430	0.0090	0.0800	0.0080	0.0780	0.0920	0.0460		0.0640	0.0100	0.0070	0.0040	0.0040	0.0260	0.0050	0.0010		0.0020	0.0040	0.0240	0.0010		0.0110	0.0190	0.1200	0.0100	0.0310
Tauromuricholic acid_ alpha and beta	0.0300	0.1140	0.0040	0.0490	0.0310	0.0270	0.0250	0.0610	0.0840	0.0010					0.0030	0.0060	0.0010	0.0180				0.0080	0.0180	0.0060	0.0110	0.0080	0.0350	0.0110	0.0130	0.0400	0.0230	0.0100	0.0410	0.0660	0.0300	0.0230	0.0250		0.0260	0.0020	0.0010		0.0010	0.0040	0.0030				0.0060	0.0010				0.0020	0.0660	0.0090	0.0010
Uric acid	1.2759	1.5781	2.5397	2.3995	2.1963	2.4145	2.6492	1.4791	2.3513	3.1774	3.9292	3.0690	3.1258	3.8276	3.0484	2.9495	3.4222	3.2585	2.5362	3.0560	3.6206	2.5365	1.8562	2.6930	3.0123	3.1963	0.7666	1.9100	2.8942	1.4292	1.4879	1.3872	2.1847	2.4628	1.6465	2.1903	3.9525	1.9282	3.4563	3.1517	2.8916	4.6034	3.9540	3.2212	2.4985	2.6221	2.2423	3.9361	3.3980	3.1884	2.2813	3.4269	2.7669	2.4231	2.8161	6.2326	2.5043
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
Inosine	6021		C00294						
L-Isoleucine	6306		C00407						
L-Lysine	5962		C00047						
Pimelic acid	385		C02656						
Suberic acid	10457		C08278						
Taurodeoxycholic acid	2733768		C05463						
Tauromuricholic acid, alpha and beta			-						
Uric acid	1175		C00366						
METABOLITES_END
#END