#METABOLOMICS WORKBENCH YuHongMia_20240502_010210 DATATRACK_ID:4809 STUDY_ID:ST003189 ANALYSIS_ID:AN005237 PROJECT_ID:PR001985
VERSION             	1
CREATED_ON             	May 6, 2024, 7:50 pm
#PROJECT
PR:PROJECT_TITLE                 	Serum metabolites for septic shock detection in emergency department
PR:PROJECT_TYPE                  	Untargeted metabolomics analysis
PR:PROJECT_SUMMARY               	Septic shock is a life-threatening condition that arises from a dysregulated
PR:PROJECT_SUMMARY               	host response to infection, resulting in the failure of multiple organ systems
PR:PROJECT_SUMMARY               	and the rapid decline of the patient’s health status. As a medical emergency,
PR:PROJECT_SUMMARY               	early recognition and timely interventions are crucial for improving patient
PR:PROJECT_SUMMARY               	outcomes, particularly in the emergency department setting where septic patients
PR:PROJECT_SUMMARY               	are initially treated. Despite the importance of early identification, current
PR:PROJECT_SUMMARY               	diagnostic tools remain challenges in predicting septic shock at the time of
PR:PROJECT_SUMMARY               	admission. To address these limitations, this study aimed to develop a highly
PR:PROJECT_SUMMARY               	sensitive and specific platform for predicting septic shock in the emergency
PR:PROJECT_SUMMARY               	department using machine learning techniques applied to the metabolic profile.
PR:PROJECT_SUMMARY               	This approach has the potential to optimize the clinical management of septic
PR:PROJECT_SUMMARY               	shock.
PR:INSTITUTE                     	National Taiwan University
PR:DEPARTMENT                    	Department of Chemistry
PR:LABORATORY                    	Cheng-Chih Hsu's lab
PR:LAST_NAME                     	Hong
PR:FIRST_NAME                    	Yu
PR:ADDRESS                       	No. 1, Sec. 4, Roosevelt Rd., Taipei, Taipei, 106, Taiwan
PR:EMAIL                         	f07223179@ntu.edu.tw
PR:PHONE                         	+886-2-3366-1681
#STUDY
ST:STUDY_TITLE                   	Untargeted Metabolomic Profile of Septic Shock in the Emergency Department
ST:STUDY_SUMMARY                 	Septic shock is a life-threatening condition that arises from a dysregulated
ST:STUDY_SUMMARY                 	host response to infection, resulting in the failure of multiple organ systems
ST:STUDY_SUMMARY                 	and the rapid decline of the patient’s health status. As a medical emergency,
ST:STUDY_SUMMARY                 	early recognition and timely interventions are crucial for improving patient
ST:STUDY_SUMMARY                 	outcomes, particularly in the emergency department setting where septic patients
ST:STUDY_SUMMARY                 	are initially treated. Despite the importance of early identification, current
ST:STUDY_SUMMARY                 	diagnostic tools remain challenges in predicting septic shock at the time of
ST:STUDY_SUMMARY                 	admission. To address these limitations, this study aimed to develop a highly
ST:STUDY_SUMMARY                 	sensitive and specific platform for predicting septic shock in the emergency
ST:STUDY_SUMMARY                 	department. By implementing a supervised algorithm to the metabolic profile, a
ST:STUDY_SUMMARY                 	model based on a 22-metabolite panel was developed to accurately predict septic
ST:STUDY_SUMMARY                 	shock. This approach has the potential to optimize the clinical management of
ST:STUDY_SUMMARY                 	septic shock in the emergency department.
ST:INSTITUTE                     	National Taiwan University
ST:DEPARTMENT                    	Department of Chemistry
ST:LABORATORY                    	Cheng-Chih Hsu's lab
ST:LAST_NAME                     	Hong
ST:FIRST_NAME                    	Yu
ST:ADDRESS                       	No. 1, Sec. 4, Roosevelt Rd., Taipei, Taipei, 106, Taiwan
ST:EMAIL                         	f07223179@ntu.edu.tw
ST:PHONE                         	+886-2-3366-1681
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	124
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male and female
SU:HUMAN_RACE                    	Asian
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	2	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	4	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	17	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=17.mzXML
SUBJECT_SAMPLE_FACTORS           	-	23	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=23.mzXML
SUBJECT_SAMPLE_FACTORS           	-	32	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=32.mzXML
SUBJECT_SAMPLE_FACTORS           	-	36	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=36.mzXML
SUBJECT_SAMPLE_FACTORS           	-	38	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=38.mzXML
SUBJECT_SAMPLE_FACTORS           	-	42	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=42.mzXML
SUBJECT_SAMPLE_FACTORS           	-	43	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=43.mzXML
SUBJECT_SAMPLE_FACTORS           	-	46	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=46.mzXML
SUBJECT_SAMPLE_FACTORS           	-	52	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=52.mzXML
SUBJECT_SAMPLE_FACTORS           	-	61	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=61.mzXML
SUBJECT_SAMPLE_FACTORS           	-	63	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=63.mzXML
SUBJECT_SAMPLE_FACTORS           	-	64	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=64.mzXML
SUBJECT_SAMPLE_FACTORS           	-	67	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=67.mzXML
SUBJECT_SAMPLE_FACTORS           	-	70	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=70.mzXML
SUBJECT_SAMPLE_FACTORS           	-	74	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=74.mzXML
SUBJECT_SAMPLE_FACTORS           	-	76	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=76.mzXML
SUBJECT_SAMPLE_FACTORS           	-	79	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=79.mzXML
SUBJECT_SAMPLE_FACTORS           	-	80	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=80.mzXML
SUBJECT_SAMPLE_FACTORS           	-	97	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=97.mzXML
SUBJECT_SAMPLE_FACTORS           	-	100	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=100.mzXML
SUBJECT_SAMPLE_FACTORS           	-	105	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=105r.mzXML
SUBJECT_SAMPLE_FACTORS           	-	109	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=109.mzXML
SUBJECT_SAMPLE_FACTORS           	-	116	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=116.mzXML
SUBJECT_SAMPLE_FACTORS           	-	123	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=123.mzXML
SUBJECT_SAMPLE_FACTORS           	-	126	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=126.mzXML
SUBJECT_SAMPLE_FACTORS           	-	127	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=127.mzXML
SUBJECT_SAMPLE_FACTORS           	-	133	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=133.mzXML
SUBJECT_SAMPLE_FACTORS           	-	145	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=145.mzXML
SUBJECT_SAMPLE_FACTORS           	-	151	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=151.mzXML
SUBJECT_SAMPLE_FACTORS           	-	153	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=153.mzXML
SUBJECT_SAMPLE_FACTORS           	-	155	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=155.mzXML
SUBJECT_SAMPLE_FACTORS           	-	161	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=161.mzXML
SUBJECT_SAMPLE_FACTORS           	-	162	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=162.mzXML
SUBJECT_SAMPLE_FACTORS           	-	165	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=165.mzXML
SUBJECT_SAMPLE_FACTORS           	-	166	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=166.mzXML
SUBJECT_SAMPLE_FACTORS           	-	167	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=167.mzXML
SUBJECT_SAMPLE_FACTORS           	-	168	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=168.mzXML
SUBJECT_SAMPLE_FACTORS           	-	169	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=169.mzXML
SUBJECT_SAMPLE_FACTORS           	-	172	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=172.mzXML
SUBJECT_SAMPLE_FACTORS           	-	174	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=174.mzXML
SUBJECT_SAMPLE_FACTORS           	-	175	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=175.mzXML
SUBJECT_SAMPLE_FACTORS           	-	177	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=177.mzXML
SUBJECT_SAMPLE_FACTORS           	-	180	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=180.mzXML
SUBJECT_SAMPLE_FACTORS           	-	184	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=184.mzXML
SUBJECT_SAMPLE_FACTORS           	-	186	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=186.mzXML
SUBJECT_SAMPLE_FACTORS           	-	191	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=191.mzXML
SUBJECT_SAMPLE_FACTORS           	-	192	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=192.mzXML
SUBJECT_SAMPLE_FACTORS           	-	194	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=194.mzXML
SUBJECT_SAMPLE_FACTORS           	-	196	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=196.mzXML
SUBJECT_SAMPLE_FACTORS           	-	200	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=200.mzXML
SUBJECT_SAMPLE_FACTORS           	-	204	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=204.mzXML
SUBJECT_SAMPLE_FACTORS           	-	205	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=205.mzXML
SUBJECT_SAMPLE_FACTORS           	-	206	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=206.mzXML
SUBJECT_SAMPLE_FACTORS           	-	210	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=210.mzXML
SUBJECT_SAMPLE_FACTORS           	-	212	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=212.mzXML
SUBJECT_SAMPLE_FACTORS           	-	214	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=214.mzXML
SUBJECT_SAMPLE_FACTORS           	-	220	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=220.mzXML
SUBJECT_SAMPLE_FACTORS           	-	222	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=222.mzXML
SUBJECT_SAMPLE_FACTORS           	-	223	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=223.mzXML
SUBJECT_SAMPLE_FACTORS           	-	224	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=224.mzXML
SUBJECT_SAMPLE_FACTORS           	-	226	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=226.mzXML
SUBJECT_SAMPLE_FACTORS           	-	227	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=227.mzXML
SUBJECT_SAMPLE_FACTORS           	-	235	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=235.mzXML
SUBJECT_SAMPLE_FACTORS           	-	238	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=238.mzXML
SUBJECT_SAMPLE_FACTORS           	-	241	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=241.mzXML
SUBJECT_SAMPLE_FACTORS           	-	242	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=242.mzXML
SUBJECT_SAMPLE_FACTORS           	-	248	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=248.mzXML
SUBJECT_SAMPLE_FACTORS           	-	272	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=272.mzXML
SUBJECT_SAMPLE_FACTORS           	-	274	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=274.mzXML
SUBJECT_SAMPLE_FACTORS           	-	281	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=281.mzXML
SUBJECT_SAMPLE_FACTORS           	-	286	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=286.mzXML
SUBJECT_SAMPLE_FACTORS           	-	289	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=289.mzXML
SUBJECT_SAMPLE_FACTORS           	-	293	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=293.mzXML
SUBJECT_SAMPLE_FACTORS           	-	294	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=294.mzXML
SUBJECT_SAMPLE_FACTORS           	-	295	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=295.mzXML
SUBJECT_SAMPLE_FACTORS           	-	298	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=298.mzXML
SUBJECT_SAMPLE_FACTORS           	-	299	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=299.mzXML
SUBJECT_SAMPLE_FACTORS           	-	308	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=308.mzXML
SUBJECT_SAMPLE_FACTORS           	-	309	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=309.mzXML
SUBJECT_SAMPLE_FACTORS           	-	311	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=311.mzXML
SUBJECT_SAMPLE_FACTORS           	-	316	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=316.mzXML
SUBJECT_SAMPLE_FACTORS           	-	317	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=317.mzXML
SUBJECT_SAMPLE_FACTORS           	-	323	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=323.mzXML
SUBJECT_SAMPLE_FACTORS           	-	328	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=328.mzXML
SUBJECT_SAMPLE_FACTORS           	-	336	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=336.mzXML
SUBJECT_SAMPLE_FACTORS           	-	339	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=339.mzXML
SUBJECT_SAMPLE_FACTORS           	-	353	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=353.mzXML
SUBJECT_SAMPLE_FACTORS           	-	355	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=355.mzXML
SUBJECT_SAMPLE_FACTORS           	-	356	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=356.mzXML
SUBJECT_SAMPLE_FACTORS           	-	361	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=361.mzXML
SUBJECT_SAMPLE_FACTORS           	-	362	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=362.mzXML
SUBJECT_SAMPLE_FACTORS           	-	368	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=368.mzXML
SUBJECT_SAMPLE_FACTORS           	-	375	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=375.mzXML
SUBJECT_SAMPLE_FACTORS           	-	383	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=383.mzXML
SUBJECT_SAMPLE_FACTORS           	-	384	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=384.mzXML
SUBJECT_SAMPLE_FACTORS           	-	388	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=388.mzXML
SUBJECT_SAMPLE_FACTORS           	-	400	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Negative control; RAW_FILE_NAME(Raw file name)=400.mzXML
SUBJECT_SAMPLE_FACTORS           	-	405	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=405.mzXML
SUBJECT_SAMPLE_FACTORS           	-	411	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=411.mzXML
SUBJECT_SAMPLE_FACTORS           	-	430	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=430.mzXML
SUBJECT_SAMPLE_FACTORS           	-	431	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=431.mzXML
SUBJECT_SAMPLE_FACTORS           	-	432	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=432.mzXML
SUBJECT_SAMPLE_FACTORS           	-	433	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=433.mzXML
SUBJECT_SAMPLE_FACTORS           	-	452	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=452.mzXML
SUBJECT_SAMPLE_FACTORS           	-	463	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=463.mzXML
SUBJECT_SAMPLE_FACTORS           	-	464	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=464.mzXML
SUBJECT_SAMPLE_FACTORS           	-	492	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=492.mzXML
SUBJECT_SAMPLE_FACTORS           	-	495	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=495.mzXML
SUBJECT_SAMPLE_FACTORS           	-	499	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=499.mzXML
SUBJECT_SAMPLE_FACTORS           	-	502	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Sepsis; RAW_FILE_NAME(Raw file name)=502.mzXML
SUBJECT_SAMPLE_FACTORS           	-	503	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=503.mzXML
SUBJECT_SAMPLE_FACTORS           	-	504	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=504.mzXML
SUBJECT_SAMPLE_FACTORS           	-	505	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=505.mzXML
SUBJECT_SAMPLE_FACTORS           	-	508	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=508.mzXML
SUBJECT_SAMPLE_FACTORS           	-	509	Subject_ID:Non-septic shock | Sample source:Serum	Disease=Infection; RAW_FILE_NAME(Raw file name)=509.mzXML
SUBJECT_SAMPLE_FACTORS           	-	510	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=510.mzXML
SUBJECT_SAMPLE_FACTORS           	-	511	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=511.mzXML
SUBJECT_SAMPLE_FACTORS           	-	512	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=512.mzXML
SUBJECT_SAMPLE_FACTORS           	-	513	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=513.mzXML
SUBJECT_SAMPLE_FACTORS           	-	514	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=514.mzXML
SUBJECT_SAMPLE_FACTORS           	-	515	Subject_ID:Septic shock | Sample source:Serum	Disease=Septic shock; RAW_FILE_NAME(Raw file name)=515.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Adult patients who visited the emergency department of Taipei Veterans General
CO:COLLECTION_SUMMARY            	Hospital between Nov. 2018 and Feb. 2019 were prospectively enrolled with
CO:COLLECTION_SUMMARY            	approval from the Institutional Review Board. Blood samples were obtained during
CO:COLLECTION_SUMMARY            	routine clinical testing upon admission before initial treatment. These samples
CO:COLLECTION_SUMMARY            	were collected in serum separator tubes, left to clot at room temperature for 1
CO:COLLECTION_SUMMARY            	h, and then centrifuged at 3000 rpm at 4 °C for 20 min. The resulting
CO:COLLECTION_SUMMARY            	supernatant sera were promptly stored at -80°C before subsequent analysis.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	The samples detailed in this study did not undergo any treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	An aliquot of 5uL serum was extracted by 50 µL of methanol. After vortexing for
SP:SAMPLEPREP_SUMMARY            	10 s, samples were centrifuged for 2 min at 12,000 rpm to precipitate proteins,
SP:SAMPLEPREP_SUMMARY            	and the supernatant was collected for mass spectrometry-based metabolomics
SP:SAMPLEPREP_SUMMARY            	analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Chromatography methods for serum extract
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid; 5 mM ammonium acetate
CH:SOLVENT_B                     	90% acetonitrile + 10% water; 0.1% formic acid; 5 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.5 min, 95% B; 0.5-11 min, 95-50% B; 11-14 min, 50% B; 14-14.5 min, 50-95% B;
CH:FLOW_GRADIENT                 	14.5-20 min, 95% B
CH:FLOW_RATE                     	0.3 mL/min
CH:COLUMN_TEMPERATURE            	30 °C
CH:SAMPLE_INJECTION              	5 μL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Compound Discoverer 2.1 software (Thermo Fisher Scientific) was used for peak
MS:MS_COMMENTS                   	area integration.
MS:CAPILLARY_TEMPERATURE         	250 °C
MS:ION_SOURCE_TEMPERATURE        	200 °C
MS:ION_SPRAY_VOLTAGE             	3.5 kV
MS:SOURCE_TEMPERATURE            	200 °C
MS:SPRAY_VOLTAGE                 	3.5 kV
MS:MS_RESULTS_FILE               	ST003189_AN005237_Results.txt	UNITS:peak area	Has m/z:Neutral masses	Has RT:Yes	RT units:Minutes
#END