#METABOLOMICS WORKBENCH fbertuc_20240909_093538 DATATRACK_ID:5181 STUDY_ID:ST003780 ANALYSIS_ID:AN006208 PROJECT_ID:PR002358
VERSION             	1
CREATED_ON             	March 7, 2025, 10:40 am
#PROJECT
PR:PROJECT_TITLE                 	Dengue Virus infection in infants: serum metabolomics profiling for biomarker
PR:PROJECT_TITLE                 	discovery
PR:PROJECT_TYPE                  	LC-MS exploratory metabolomics
PR:PROJECT_SUMMARY               	For this study, serum samples from 40 children between 0 and 17 years old were
PR:PROJECT_SUMMARY               	included. The samples were subjected to molecular diagnosis by RT-PCR and
PR:PROJECT_SUMMARY               	divided into two groups: Dengue (N=25) and healthy controls (N=15). Serum
PR:PROJECT_SUMMARY               	metabolites were extracted following the Glasgow Polyomics protocol. The
PR:PROJECT_SUMMARY               	metabolites were analyzed by ultra-performance liquid chromatography coupled to
PR:PROJECT_SUMMARY               	a mass spectrometer (UPLC-MS), and the resulting data were analyzed by
PR:PROJECT_SUMMARY               	multivariate statistics using partial least squares discriminant analysis
PR:PROJECT_SUMMARY               	(PLS-DA).
PR:INSTITUTE                     	Escuela Superior Politécnica del Litoral (ESPOL)
PR:DEPARTMENT                    	Facultad Ciencias de la Vida
PR:LABORATORY                    	Laboratorio para investigaciones biomédicas
PR:LAST_NAME                     	B. Cordeiro
PR:FIRST_NAME                    	Fernanda
PR:ADDRESS                       	km 30.5 Via Perimetral, Campus Gustavo Galindo
PR:EMAIL                         	fbertuc@espol.edu.ec
PR:PHONE                         	+593984594225
PR:CONTRIBUTORS                  	Ricardo E Correa Fierro, Noroska Gabriela Mogollón Salazar, Washington
PR:CONTRIBUTORS                  	Cárdenas, Evencio Joel Medina-Villamizar, Jefferson Pastuña-Fasso, Melanie
PR:CONTRIBUTORS                  	Ochoa-Ocampo, Giovanna Morán-Marcillo, Melanie Cedeño-Zambrano, Mary Ernestina
PR:CONTRIBUTORS                  	Regato Arrata, Mildred Zambrano, Joyce Andrade, Juan Chang
#STUDY
ST:STUDY_TITLE                   	Dengue Virus infection in infants: serum metabolomics profiling for biomarker
ST:STUDY_TITLE                   	discovery
ST:STUDY_SUMMARY                 	Dengue is an acute febrile illness transmitted by mosquitoes infected with the
ST:STUDY_SUMMARY                 	dengue virus (DENV), considered one of the leading causes of morbidity and
ST:STUDY_SUMMARY                 	mortality globally.The study of metabolites in the serum of infected patients
ST:STUDY_SUMMARY                 	aims to identify biomarkers for a better understanding of the pathophysiological
ST:STUDY_SUMMARY                 	mechanisms and the development of diagnostic tools.For this study, serum samples
ST:STUDY_SUMMARY                 	from 40 children between 0 and 17 years old, treated at the Dr. Roberto Gilbert
ST:STUDY_SUMMARY                 	Children’s Hospital in Guayaquil, were included. The samples were subjected to
ST:STUDY_SUMMARY                 	molecular diagnosis by RT-PCR and divided into two groups: Dengue (N=25) and
ST:STUDY_SUMMARY                 	healthy controls (N=15). Serum metabolites were extracted following the Glasgow
ST:STUDY_SUMMARY                 	Polyomics protocol. The metabolites were analyzed by ultra-performance liquid
ST:STUDY_SUMMARY                 	chromatography coupled to a mass spectrometer (UPLC-MS), and the resulting data
ST:STUDY_SUMMARY                 	were analyzed by multivariate statistics using partial least squares
ST:STUDY_SUMMARY                 	discriminant analysis (PLS-DA). The metabolite masses with biomarker potential
ST:STUDY_SUMMARY                 	were attributed to molecules using the Lipid Maps platform. As a result, PLS-DA
ST:STUDY_SUMMARY                 	showed a separation between the two groups and identified 14 metabolites with
ST:STUDY_SUMMARY                 	higher importance values in the projection of these variables (VIP>2),
ST:STUDY_SUMMARY                 	responsible for the separation considering the top 5 components of the PLS-DA.
ST:STUDY_SUMMARY                 	Relative concentrations of 3 metabolites were found to be higher in dengue
ST:STUDY_SUMMARY                 	patients, while 11 were more abundant in the control group. These metabolites
ST:STUDY_SUMMARY                 	belong to different lipid classes, such as fatty acids, sphingolipids,
ST:STUDY_SUMMARY                 	glycerolipids, sterols, and glycerophospholipids.
ST:INSTITUTE                     	Escuela Superior Politécnica del Litoral (ESPOL)
ST:DEPARTMENT                    	Facultad Ciencias de la Vida
ST:LABORATORY                    	Laboratorio para investigaciones biomédicas
ST:LAST_NAME                     	B. Cordeiro
ST:FIRST_NAME                    	Fernanda
ST:ADDRESS                       	km 30.5 Via Perimetral, Campus Gustavo Galindo
ST:EMAIL                         	fbertuc@espol.edu.ec
ST:PHONE                         	+593984594225
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	40
ST:NUM_MALES                     	18
ST:NUM_FEMALES                   	22
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	0 - 16
SU:GENDER                        	Male and female
SU:HUMAN_INCLUSION_CRITERIA      	Dengue mono-infected individuals vs. age paired healthy controls
#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           	QCC	QCC_0	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_0
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_0	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_0
SUBJECT_SAMPLE_FACTORS           	2	2_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=NR; RAW_FILE_NAME=Mx 2_1
SUBJECT_SAMPLE_FACTORS           	2	2_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=NR; RAW_FILE_NAME=Mx 2_2
SUBJECT_SAMPLE_FACTORS           	2	2_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=NR; RAW_FILE_NAME=Mx 2_3
SUBJECT_SAMPLE_FACTORS           	6	6_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 6_1
SUBJECT_SAMPLE_FACTORS           	6	6_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 6_2
SUBJECT_SAMPLE_FACTORS           	6	6_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 6_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_1	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_1
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_1	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_1
SUBJECT_SAMPLE_FACTORS           	16	16_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D1; RAW_FILE_NAME=Mx 16_1
SUBJECT_SAMPLE_FACTORS           	16	16_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D1; RAW_FILE_NAME=Mx 16_2
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_2	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_2
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_2	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_2
SUBJECT_SAMPLE_FACTORS           	16	16_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D1; RAW_FILE_NAME=Mx 16_3
SUBJECT_SAMPLE_FACTORS           	21	21_1	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 21_1
SUBJECT_SAMPLE_FACTORS           	21	21_2	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 21_2
SUBJECT_SAMPLE_FACTORS           	21	21_3	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 21_3
SUBJECT_SAMPLE_FACTORS           	29	29_1	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 29_1
SUBJECT_SAMPLE_FACTORS           	29	29_2	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 29_2
SUBJECT_SAMPLE_FACTORS           	29	29_3	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 29_3
SUBJECT_SAMPLE_FACTORS           	30	30_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 30_1
SUBJECT_SAMPLE_FACTORS           	30	30_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 30_2
SUBJECT_SAMPLE_FACTORS           	30	30_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 30_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_3	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_3
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_3	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_3
SUBJECT_SAMPLE_FACTORS           	34	34_1	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 34_1
SUBJECT_SAMPLE_FACTORS           	34	34_2	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 34_2
SUBJECT_SAMPLE_FACTORS           	34	34_3	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 34_3
SUBJECT_SAMPLE_FACTORS           	39	39_1	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 39_1
SUBJECT_SAMPLE_FACTORS           	39	39_2	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 39_2
SUBJECT_SAMPLE_FACTORS           	39	39_3	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 39_3
SUBJECT_SAMPLE_FACTORS           	40	40_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 40_1
SUBJECT_SAMPLE_FACTORS           	40	40_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 40_2
SUBJECT_SAMPLE_FACTORS           	40	40_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 40_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_4	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_4
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_4	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_4
SUBJECT_SAMPLE_FACTORS           	41	41_1	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 41_1
SUBJECT_SAMPLE_FACTORS           	41	41_2	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 41_2
SUBJECT_SAMPLE_FACTORS           	41	41_3	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 41_3
SUBJECT_SAMPLE_FACTORS           	43	43_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D3; RAW_FILE_NAME=Mx 43_1
SUBJECT_SAMPLE_FACTORS           	43	43_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D3; RAW_FILE_NAME=Mx 43_2
SUBJECT_SAMPLE_FACTORS           	43	43_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D3; RAW_FILE_NAME=Mx 43_3
SUBJECT_SAMPLE_FACTORS           	44	44_1	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 44_1
SUBJECT_SAMPLE_FACTORS           	44	44_2	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 44_2
SUBJECT_SAMPLE_FACTORS           	44	44_3	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 44_3
SUBJECT_SAMPLE_FACTORS           	45	45_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 45_1
SUBJECT_SAMPLE_FACTORS           	45	45_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 45_2
SUBJECT_SAMPLE_FACTORS           	45	45_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 45_3
SUBJECT_SAMPLE_FACTORS           	47	47_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D3; RAW_FILE_NAME=Mx 47_1
SUBJECT_SAMPLE_FACTORS           	47	47_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D3; RAW_FILE_NAME=Mx 47_2
SUBJECT_SAMPLE_FACTORS           	47	47_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D3; RAW_FILE_NAME=Mx 47_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_5	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_5
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_5	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_5
SUBJECT_SAMPLE_FACTORS           	50	50_1	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 50_1
SUBJECT_SAMPLE_FACTORS           	50	50_2	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 50_2
SUBJECT_SAMPLE_FACTORS           	50	50_3	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 50_3
SUBJECT_SAMPLE_FACTORS           	51	51_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 51_1
SUBJECT_SAMPLE_FACTORS           	51	51_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 51_2
SUBJECT_SAMPLE_FACTORS           	51	51_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 51_3
SUBJECT_SAMPLE_FACTORS           	56	56_1	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 56_1
SUBJECT_SAMPLE_FACTORS           	56	56_2	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 56_2
SUBJECT_SAMPLE_FACTORS           	56	56_3	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 56_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_6	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_6
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_6	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_6
SUBJECT_SAMPLE_FACTORS           	63	63_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 63_1
SUBJECT_SAMPLE_FACTORS           	63	63_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 63_2
SUBJECT_SAMPLE_FACTORS           	63	63_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 63_3
SUBJECT_SAMPLE_FACTORS           	65	65_1	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 65_1
SUBJECT_SAMPLE_FACTORS           	65	65_2	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 65_2
SUBJECT_SAMPLE_FACTORS           	65	65_3	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 65_3
SUBJECT_SAMPLE_FACTORS           	68	68_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 68_1
SUBJECT_SAMPLE_FACTORS           	68	68_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 68_2
SUBJECT_SAMPLE_FACTORS           	68	68_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 68_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_7	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_7
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_7	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_7
SUBJECT_SAMPLE_FACTORS           	73	73_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 73_1
SUBJECT_SAMPLE_FACTORS           	73	73_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 73_2
SUBJECT_SAMPLE_FACTORS           	73	73_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 73_3
SUBJECT_SAMPLE_FACTORS           	75	75_1	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 75_1
SUBJECT_SAMPLE_FACTORS           	75	75_2	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 75_2
SUBJECT_SAMPLE_FACTORS           	75	75_3	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 75_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_8	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_8
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_8	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_8
SUBJECT_SAMPLE_FACTORS           	84	84_1	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 84_1
SUBJECT_SAMPLE_FACTORS           	84	84_2	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 84_2
SUBJECT_SAMPLE_FACTORS           	84	84_3	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 84_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_9	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_9
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_9	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_9
SUBJECT_SAMPLE_FACTORS           	97	97_1	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 97_1
SUBJECT_SAMPLE_FACTORS           	97	97_2	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 97_2
SUBJECT_SAMPLE_FACTORS           	97	97_3	Sample source:Serum | Sex:Female | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 97_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_10	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_10
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_10	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_10
SUBJECT_SAMPLE_FACTORS           	102	102_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 102_1
SUBJECT_SAMPLE_FACTORS           	102	102_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 102_2
SUBJECT_SAMPLE_FACTORS           	102	102_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 102_3
SUBJECT_SAMPLE_FACTORS           	105	105_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 105_1
SUBJECT_SAMPLE_FACTORS           	105	105_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 105_2
SUBJECT_SAMPLE_FACTORS           	105	105_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 105_3
SUBJECT_SAMPLE_FACTORS           	107	107_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D3; RAW_FILE_NAME=Mx 107_1
SUBJECT_SAMPLE_FACTORS           	107	107_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D3; RAW_FILE_NAME=Mx 107_2
SUBJECT_SAMPLE_FACTORS           	107	107_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D3; RAW_FILE_NAME=Mx 107_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_11	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_11
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_11	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_11
SUBJECT_SAMPLE_FACTORS           	113	113_1	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 113_1
SUBJECT_SAMPLE_FACTORS           	113	113_2	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 113_2
SUBJECT_SAMPLE_FACTORS           	113	113_3	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 113_3
SUBJECT_SAMPLE_FACTORS           	115	115_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 115_1
SUBJECT_SAMPLE_FACTORS           	115	115_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 115_2
SUBJECT_SAMPLE_FACTORS           	115	115_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 115_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_12	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_12
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_12	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_12
SUBJECT_SAMPLE_FACTORS           	130	130_1	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 130_1
SUBJECT_SAMPLE_FACTORS           	130	130_2	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 130_2
SUBJECT_SAMPLE_FACTORS           	130	130_3	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 130_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_13	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_13
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_13	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_13
SUBJECT_SAMPLE_FACTORS           	132	132_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 132_1
SUBJECT_SAMPLE_FACTORS           	132	132_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 132_2
SUBJECT_SAMPLE_FACTORS           	132	132_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 132_3
SUBJECT_SAMPLE_FACTORS           	135	135_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 135_1
SUBJECT_SAMPLE_FACTORS           	135	135_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 135_2
SUBJECT_SAMPLE_FACTORS           	135	135_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 135_3
SUBJECT_SAMPLE_FACTORS           	136	136_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 136_1
SUBJECT_SAMPLE_FACTORS           	136	136_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 136_2
SUBJECT_SAMPLE_FACTORS           	136	136_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 136_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_14	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_14
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_14	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_14
SUBJECT_SAMPLE_FACTORS           	143	143_1	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 143_1
SUBJECT_SAMPLE_FACTORS           	143	143_2	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 143_2
SUBJECT_SAMPLE_FACTORS           	143	143_3	Sample source:Serum | Sex:Male | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=Mx 143_3
SUBJECT_SAMPLE_FACTORS           	146	146_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 146_1
SUBJECT_SAMPLE_FACTORS           	146	146_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 146_2
SUBJECT_SAMPLE_FACTORS           	146	146_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 146_3
SUBJECT_SAMPLE_FACTORS           	148	148_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 148_1
SUBJECT_SAMPLE_FACTORS           	148	148_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 148_2
SUBJECT_SAMPLE_FACTORS           	148	148_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 148_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_15	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_15
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_15	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_15
SUBJECT_SAMPLE_FACTORS           	151	151_1	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=NR; RAW_FILE_NAME=Mx 151_1
SUBJECT_SAMPLE_FACTORS           	151	151_2	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=NR; RAW_FILE_NAME=Mx 151_2
SUBJECT_SAMPLE_FACTORS           	151	151_3	Sample source:Serum | Sex:Male | Disease cohort:DENV	Age=NR; RAW_FILE_NAME=Mx 151_3
SUBJECT_SAMPLE_FACTORS           	155	155_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=NR; RAW_FILE_NAME=Mx 155_1
SUBJECT_SAMPLE_FACTORS           	155	155_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=NR; RAW_FILE_NAME=Mx 155_2
SUBJECT_SAMPLE_FACTORS           	155	155_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=NR; RAW_FILE_NAME=Mx 155_3
SUBJECT_SAMPLE_FACTORS           	157	157_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 157_1
SUBJECT_SAMPLE_FACTORS           	157	157_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 157_2
SUBJECT_SAMPLE_FACTORS           	157	157_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 157_3
SUBJECT_SAMPLE_FACTORS           	158	158_1	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 158_1
SUBJECT_SAMPLE_FACTORS           	158	158_2	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 158_2
SUBJECT_SAMPLE_FACTORS           	158	158_3	Sample source:Serum | Sex:Female | Disease cohort:DENV	Age=D2; RAW_FILE_NAME=Mx 158_3
SUBJECT_SAMPLE_FACTORS           	QCC	QCC_16	Sample source:Pool Control | Sex:NA | Disease cohort:CONTROL	Age=NA; RAW_FILE_NAME=QCC_16
SUBJECT_SAMPLE_FACTORS           	QCD	QCD_16	Sample source:Pool DENV | Sex:NA | Disease cohort:DENV	Age=NA; RAW_FILE_NAME=QCD_16
#COLLECTION
CO:COLLECTION_SUMMARY            	Patients with fever above 38.5° C and at least one of the following symptoms:
CO:COLLECTION_SUMMARY            	headache, retro-orbital pain, myalgia, arthralgia, nausea, vomiting and rash.
CO:COLLECTION_SUMMARY            	Clinical staff nurse or treating physician performed a single venipuncture and
CO:COLLECTION_SUMMARY            	filled two study blood tubes at the same time as samples are collected for
CO:COLLECTION_SUMMARY            	clinical testing, using a vacutainer: a tube for whole blood and plasma
CO:COLLECTION_SUMMARY            	collection with 3.2% sodium citrate and a sterile non-additives tube, both with
CO:COLLECTION_SUMMARY            	approximately 4 mL. Serum and plasma fractions were obtained by centrifugation
CO:COLLECTION_SUMMARY            	and distributed in aliquots on 1.5mL micro-centrifuge tubes for long-time
CO:COLLECTION_SUMMARY            	storage at -80°C. Healthy individuals without any sign or symptom of arboviral
CO:COLLECTION_SUMMARY            	infection were also recruited as a Control group. Personal information and data
CO:COLLECTION_SUMMARY            	from interviews during patient enrollment were codified to guarantee anonymous
CO:COLLECTION_SUMMARY            	processing. Nucleic acid amplification tests were performed in three blood
CO:COLLECTION_SUMMARY            	fractions: whole blood, plasma and serum to discriminate between arboviral
CO:COLLECTION_SUMMARY            	infections with overlapping symptoms (Dengue, Zika and Chikungunya). Dengue
CO:COLLECTION_SUMMARY            	mono-infection was confirmed by Reverse-Transcription Polymerase Chain Reaction
CO:COLLECTION_SUMMARY            	(RT-PCR) using the SuperScript III Platinum One Step RT-PCR Kit (Invitrogen;
CO:COLLECTION_SUMMARY            	CA). A two-step heminested protocol targeting the C-prM region of the POLY gene,
CO:COLLECTION_SUMMARY            	common to all 4 serotypes allowed molecular diagnosis. The Infected DENV group
CO:COLLECTION_SUMMARY            	consists of 25 individuals and a Healthy group CONTROL with 15 individuals, both
CO:COLLECTION_SUMMARY            	groups with participants under 16 years
CO:SAMPLE_TYPE                   	Blood (serum)
CO:COLLECTION_METHOD             	Peripheral venipuncture
CO:COLLECTION_LOCATION           	Guayaquil, Guayas, Ecuador
CO:STORAGE_CONDITIONS            	Described in summary
CO:COLLECTION_VIALS              	Sterile non-additive tubes.
CO:STORAGE_VIALS                 	1.5 mL microcentrifuge sterile tubes.
CO:ADDITIVES                     	None
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment. Sera samples selected from a cohort of DENV and CONTROL groups
TR:TREATMENT_SUMMARY             	were randomized and assigned a new codification prior to metabolic extraction.
TR:TREATMENT_SUMMARY             	After thawing serum for 15 to 30 min at room temperature, samples were gently
TR:TREATMENT_SUMMARY             	homogenized by inverting the original tube 5 times. Using sterile filtered tips
TR:TREATMENT_SUMMARY             	and a pipettor, 25 uL were aliquoted to a fresh 1.5mL microcentrifuge tube.
TR:TREATMENT_SUMMARY             	Liquid-liquid metabolite extraction requires the addition of 1mL of solvent
TR:TREATMENT_SUMMARY             	mixture in a (1:3:1) ratio of HPLC grade Chloroform/Methanol/Water as described
TR:TREATMENT_SUMMARY             	in Glasgow Polyomics guidelines for serum preparation. Samples were vigorously
TR:TREATMENT_SUMMARY             	mixed and centrifuged in a 4°C chilled centrifuge at 13000 g for 3 minutes.
TR:TREATMENT_SUMMARY             	This extraction allows protein and cellular residues to precipitate, isolating
TR:TREATMENT_SUMMARY             	the metabolites of interest in the supernatant. Metabolites were concentrated by
TR:TREATMENT_SUMMARY             	speed-vacuum centrifugation of 300uL from the previous step. Two pools of
TR:TREATMENT_SUMMARY             	metabolite extract from both groups were obtained and treated as Quality Control
TR:TREATMENT_SUMMARY             	in DENV (QCD) and CONTROL groups (QCC). Dried samples were resuspended with
TR:TREATMENT_SUMMARY             	200uL of Ultrapure distilled water + 0.1% formic acid and transferred to micro
TR:TREATMENT_SUMMARY             	vials on a 4°C chilled autosampler.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites were concentrated by speed-vacuum centrifugation of 300uL from the
SP:SAMPLEPREP_SUMMARY            	previous step. Two pools of metabolite extract from both groups were obtained
SP:SAMPLEPREP_SUMMARY            	and treated as Quality Control in DENV (QCD) and CONTROL groups (QCC). Dried
SP:SAMPLEPREP_SUMMARY            	samples were resuspended with 200uL of Ultrapure distilled water + 0.1% formic
SP:SAMPLEPREP_SUMMARY            	acid and transferred to micro vials on a 4°C chilled autosampler.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACTION_METHOD             	Liquid-liquid metabolite extraction requires the addition of 1mL of solvent
SP:EXTRACTION_METHOD             	mixture in a (1:3:1) ratio of HPLC grade Chloroform/Methanol/Water as described
SP:EXTRACTION_METHOD             	in Glasgow Polyomics guidelines for serum preparation
SP:EXTRACT_STORAGE               	4℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity I-Class
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile;0.1% formic acid
CH:FLOW_GRADIENT                 	80% A and 20% B for 1 minute, followed by a linear transition to 50% A and 50% B
CH:FLOW_GRADIENT                 	for the next minute. Subsequently, the gradient was adjusted to 35% A and 65% B
CH:FLOW_GRADIENT                 	for 2 minutes. Next, the gradient was inverted, employing 20% A and 80% B for 3
CH:FLOW_GRADIENT                 	minutes. The gradient was further modified to 3% A and 97% B for the next 10
CH:FLOW_GRADIENT                 	minutes. Finally, the initial conditions were restored for column washing for 1
CH:FLOW_GRADIENT                 	minute.
CH:FLOW_RATE                     	0.5 mL/min
CH:COLUMN_TEMPERATURE            	50
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Laboratorio de Productos Naturales
AN:DATA_FORMAT                   	.raw
#MS
MS:INSTRUMENT_NAME               	Waters Xevo G2 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	For mass spectrometry, electrospray ionization (ESI) source was used in positive
MS:MS_COMMENTS                   	mode, and data were acquired in full scan. The capillary voltage was set at 0.5
MS:MS_COMMENTS                   	kV, with a cone gas flow rate of 30 L/h and a desolvation gas flow rate of 900
MS:MS_COMMENTS                   	L/h. The source temperature was maintained at 120 °C, while the desolvation
MS:MS_COMMENTS                   	temperature was set at 450 °C. Both the sampling cone and source compensation
MS:MS_COMMENTS                   	were adjusted to 40 and 80 V, respectively. Scan rate of 1 s and covering a mass
MS:MS_COMMENTS                   	range of m/z 100 to 1200 Da was used in full scan mode. To ensure data quality,
MS:MS_COMMENTS                   	MS data was obtained from the QC samples from dengue and control groups. The QC
MS:MS_COMMENTS                   	samples were injected into the LC–MS instrument sixteen times along the
MS:MS_COMMENTS                   	analytical block to condition and equilibrate the system. Data from QC samples
MS:MS_COMMENTS                   	were used to graph the retention time drift and as a reference for data
MS:MS_COMMENTS                   	processing. To assess the quality of the experiment, Principal Component
MS:MS_COMMENTS                   	Analysis (PCA) was performed including QCC and QCD pools presenting the expected
MS:MS_COMMENTS                   	nested grouping of the samples to their identified class groups in the cluster
MS:MS_COMMENTS                   	analysis (Supplementary Figure 1). The raw data from LC-MS (*.raw) was converted
MS:MS_COMMENTS                   	to *.mzML format using ProteoWizard (19) Then, the *.mzML files were processed
MS:MS_COMMENTS                   	in MS-DIAL ver. 4.9.221218 (http://prime.psc.riken.jp/) considering peak
MS:MS_COMMENTS                   	detection, alignment, gap filling, and blank filtering (maximum sample
MS:MS_COMMENTS                   	intensity/average blank intensity ratio > 7) according to parameters shown in
MS:MS_COMMENTS                   	Supplementary Table 1. The MS-DIAL feature list table *.txt was exported for
MS:MS_COMMENTS                   	statistical analysis. Prior to statistical analysis, we preprocessed the
MS:MS_COMMENTS                   	MS-DIAL-exported data to obtain high-quality data. The data preprocessing was
MS:MS_COMMENTS                   	implemented in R 4.2.2 using “notame” package
MS:MS_COMMENTS                   	(https://github.com/antonvsdata/notame). Preprocessing included drift correction
MS:MS_COMMENTS                   	by smoothed cubic spline, batch correction by mean/median difference of QCs, and
MS:MS_COMMENTS                   	data imputation by the random forest algorithm. The detailed method is available
MS:MS_COMMENTS                   	at the GitHub repository (https://github.com/IKIAM-NPLab/Dengue_metabolomics).
MS:CAPILLARY_VOLTAGE             	0.5 kV
MS:FRAGMENT_VOLTAGE              	NA
MS:FRAGMENTATION_METHOD          	NA
MS:SOURCE_TEMPERATURE            	120
MS:DESOLVATION_GAS_FLOW          	900 L/h
MS:DESOLVATION_TEMPERATURE       	450
MS:MS_RESULTS_FILE               	ST003780_AN006208_Results.txt	UNITS:Peak intentsity	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#END