{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000883","ANALYSIS_ID":"AN001440","VERSION":"1","CREATED_ON":"October 30, 2017, 8:50 am"},

"PROJECT":{"PROJECT_TITLE":"Breathprinting Reveals Malaria-Associated Biomarkers and Mosquito Attractants","PROJECT_SUMMARY":"Current evidence suggests that malaria infection could alter patient breath metabolites, a phenomenon that could be exploited to create a breath-based diagnostic test. Indications include the preferential attraction of the Anopheles mosquito vector upon infection and a distinct breath profile with the progression of experimental, sub-microscopic malaria. However, these observations have yet to be extended to the clinic. To investigate whether natural human malaria infection leads to a characteristic breath profile, we performed a field study in Malawi. Breath volatiles from pediatric patients with and without uncomplicated falciparum malaria were analyzed by thermal desorption-gas chromatography/mass spectrometry. Using an unbiased, correlation-based analysis, we find that children with malaria have a distinct shift in overall breath composition. Leveraging these differences, highly accurate classification of infection status was achieved with a suite of six compounds. In addition, we find that malaria-infected children have significantly higher breath levels of two mosquito-attractant terpenes, α-pinene and 3-carene. Thus, our work attests to the viability of breath analysis for malaria diagnosis, identifies candidate compounds for follow-up studies, and identifies biologically plausible chemical mediators for increased mosquito attraction to malaria-infected patients.","INSTITUTE":"Washington University, St. Louis","DEPARTMENT":"School of Medicine","LAST_NAME":"Schaber","FIRST_NAME":"Chad","ADDRESS":"4938 Parkview Place, MPRB/FLoor 6, Entry 5, St. Louis, MO, 63110, USA","EMAIL":"chadschaber@wustl.edu","PHONE":"3142862040"},

"STUDY":{"STUDY_TITLE":"Breathprinting Reveals Malaria-Associated Biomarkers and Mosquito Attractants","STUDY_SUMMARY":"Current evidence suggests that malaria infection could alter patient breath metabolites, a phenomenon that could be exploited to create a breath-based diagnostic test. Indications include the preferential attraction of the Anopheles mosquito vector upon infection and a distinct breath profile with the progression of experimental, sub-microscopic malaria. However, these observations have yet to be extended to the clinic. To investigate whether natural human malaria infection leads to a characteristic breath profile, we performed a field study in Malawi. Breath volatiles from pediatric patients with and without uncomplicated falciparum malaria were analyzed by thermal desorption-gas chromatography/mass spectrometry. Using an unbiased, correlation-based analysis, we find that children with malaria have a distinct shift in overall breath composition. Leveraging these differences, highly accurate classification of infection status was achieved with a suite of six compounds. In addition, we find that malaria-infected children have significantly higher breath levels of two mosquito-attractant terpenes, α-pinene and 3-carene. Thus, our work attests to the viability of breath analysis for malaria diagnosis, identifies candidate compounds for follow-up studies, and identifies biologically plausible chemical mediators for increased mosquito attraction to malaria-infected patients.","INSTITUTE":"Washington University School of Medicine","LAST_NAME":"Schaber","FIRST_NAME":"Chad","ADDRESS":"4938 Parkview Place, MPRB/FLoor 6, Entry 5, St. Louis, MO, 63110, USA","EMAIL":"chadschaber@wustl.edu","PHONE":"3142862040"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Patient 1",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 2",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 3",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 4",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 5",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 6",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 7",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 8",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 9",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 10",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 11",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 12",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 13",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 14",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 15",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 16",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 17",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 18",
"Factors":{"Malaria Infection Status":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 19",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 20",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 21",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 22",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 23",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 24",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 25",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 26",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 27",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 28",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 29",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 30",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 31",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 32",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 33",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 34",
"Factors":{"Malaria Infection Status":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Patient 35",
"Factors":{"Malaria Infection Status":"Positive"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Breath collection was performed as previously reported with alterations detailed here (see PMID: 25810441). In brief, ≥ 1 L of exhaled breath was collected in a 3 L SamplePro Flexfilm sample bag (SKC Inc.). Using a set flow pump (ACTI-VOC, Markes International), exactly 1 L of breath was pumped through an inert stainless-steel sorbent tube with a triple bed sorbent composed of Tenax 60/80/ Carbograph 1 60/80/ Carboxen 1003 40/60 (Camsco). Sorbent tubes were stored at -20°C prior to shipment on black ice for later mass spectrometric analysis."},

"TREATMENT":{"TREATMENT_SUMMARY":"N/A"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"N/A"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"All samples were run with a TurboMatrix 650 ATD (Perkin Elmer) connected to a Leco Pegasus 4D GCxGC-TOFMS system. Before analysis, sorbent tubes were brought to room temperature and purged for 5 min with BiP N2 (Airgas) at 60 mL/min. A gaseous standard mixture (20.1 ng fluorobenzene, 18.6 ng toluene-D8, 21.7 ng bromofluorobenzene, 20.3 ng 1,2-dichlorobenzene-D4) was added to each tube by the TurboMatrix 650 immediately prior to analysis. Tubes were desorbed at 270°C, 40 mL/min He flow, with recollection on a secondary Tenax cold trap at 10°C. Analytes were released from the secondary trap by heating to 295°C with 20% transferred to the GC/MS. The GC had a 30 m length x 0.25 mm ID x 0.25 µm film thickness DB-5 column (Agilent). The GC oven was programmed to hold at 40°C for 3 min, ramp 5°C/min to 200°C, then ramp 10°C/min to 250°C, final ramp 25°C/min to 300°C, then hold at 300°C for 3 min. The TOFMS had a sampling frequency of 50 Hz and a mass recording range of 34-400 amu.","CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Leco Pegasus 4D GC","COLUMN_NAME":"Agilent DB5-MS (30m × 0.25mm, 0.25um)","FLOW_RATE":"1.2 mL/min"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Leco Pegasus 4D GCxGC TOF","INSTRUMENT_TYPE":"GC x GC-TOF","MS_TYPE":"EI","ION_MODE":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"raw abundance",

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4-methyl- (45@4.46)","retention index":"4.46","quantified m/z":"45"},{"Metabolite":"3-Hexen-2-one (83@4.49)","retention index":"4.49","quantified m/z":"83"},{"Metabolite":"3-Hexene-2,5-diol (44@4.52)","retention index":"4.52","quantified m/z":"44"},{"Metabolite":"Hexanal (44@4.58)","retention index":"4.58","quantified m/z":"44"},{"Metabolite":"Propanedioic acid, propyl- (45@4.74)","retention index":"4.74","quantified m/z":"45"},{"Metabolite":"Heptane, 2,3-dimethyl- (43@4.88)","retention index":"4.88","quantified m/z":"43"},{"Metabolite":"Ethanol, 2-nitro-, propionate (ester) (44@4.88)","retention index":"4.88","quantified m/z":"44"},{"Metabolite":"2-Hexanol, 3,4-dimethyl- (43@4.92)","retention index":"4.92","quantified m/z":"43"},{"Metabolite":"Hexane, 2,3,4-trimethyl- (43@5.06)","retention index":"5.06","quantified m/z":"43"},{"Metabolite":"Hexane, 2,3,4-trimethyl- (43@5.07)","retention index":"5.07","quantified m/z":"43"},{"Metabolite":"Ethanol, 2-nitro-, propionate (ester) (45@5.26)","retention index":"5.26","quantified m/z":"45"},{"Metabolite":"4-Pyridazinamine (39@5.39)","retention index":"5.39","quantified m/z":"39"},{"Metabolite":"Propanamide, 2-hydroxy- (45@5.4)","retention index":"5.4","quantified m/z":"45"},{"Metabolite":"Formic acid, 3-methylbut-2-yl ester (45@5.55)","retention index":"5.55","quantified m/z":"45"},{"Metabolite":"Propane, 2-methoxy-2-methyl- (73@5.6)","retention index":"5.6","quantified m/z":"73"},{"Metabolite":"Pentanoic acid (73@5.63)","retention index":"5.63","quantified m/z":"73"},{"Metabolite":"Propanoic acid (45@5.72)","retention index":"5.72","quantified m/z":"45"},{"Metabolite":"Butanoic acid (43@5.79)","retention index":"5.79","quantified m/z":"43"},{"Metabolite":"2,4,6-Trimethyl-1-nonene (43@6.05)","retention index":"6.05","quantified m/z":"43"},{"Metabolite":"Ethanol, 2-nitro-, propionate (ester) (45@6.06)","retention index":"6.06","quantified m/z":"45"},{"Metabolite":"Ethylbenzene (91@6.16)","retention index":"6.16","quantified m/z":"91"},{"Metabolite":"Hexane, 2,3,4-trimethyl- (43@6.27)","retention index":"6.27","quantified m/z":"43"},{"Metabolite":"Hexane, 2,3,4-trimethyl- (43@6.28)","retention index":"6.28","quantified m/z":"43"},{"Metabolite":"Argon (40@6.4)","retention index":"6.4","quantified m/z":"40"},{"Metabolite":"p-Xylene (91@6.43)","retention index":"6.43","quantified m/z":"91"},{"Metabolite":"1,3-Cyclopentadiene, 5-(1-methylethylidene)- (43@6.46)","retention index":"6.46","quantified m/z":"43"},{"Metabolite":"p-Xylene (43@6.51)","retention index":"6.51","quantified m/z":"43"},{"Metabolite":"Propanedioic acid, propyl- (45@6.65)","retention index":"6.65","quantified m/z":"45"},{"Metabolite":"(S)-(+)-1,2-Propanediol (45@6.99)","retention index":"6.99","quantified m/z":"45"},{"Metabolite":"Acetic acid, 2-phenylethyl ester (91@7.11)","retention index":"7.11","quantified m/z":"91"},{"Metabolite":"Acetic acid, 2-phenylethyl ester (43@7.11)","retention index":"7.11","quantified m/z":"43"},{"Metabolite":"Cyclohexanone (55@7.26)","retention index":"7.26","quantified m/z":"55"},{"Metabolite":"Cyclohexanone (43@7.34)","retention index":"7.34","quantified m/z":"43"},{"Metabolite":"Hexanal, 3-methyl- (41@7.51)","retention index":"7.51","quantified m/z":"41"},{"Metabolite":"Heptanal (41@7.53)","retention index":"7.53","quantified m/z":"41"},{"Metabolite":"Propanoic acid, 2,2-dimethyl- (57@7.71)","retention index":"7.71","quantified m/z":"57"},{"Metabolite":"2-Pentanone, 4-hydroxy-4-methyl- (43@7.72)","retention index":"7.72","quantified m/z":"43"},{"Metabolite":"?-Pinene(93@8.46)","retention index":"8.46","quantified m/z":"93"},{"Metabolite":"Pentane, 2,2,3-trimethyl- (57@9.39)","retention index":"9.39","quantified m/z":"57"},{"Metabolite":"Acetophenone (77@9.42)","retention index":"9.42","quantified m/z":"77"},{"Metabolite":"Butane, 2,2-dimethyl- (43@9.55)","retention index":"9.55","quantified m/z":"43"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (57@9.82)","retention index":"9.82","quantified m/z":"57"},{"Metabolite":"Carbamic acid, methyl-, phenyl ester (94@10.1)","retention index":"10.1","quantified m/z":"94"},{"Metabolite":"Propane, 2-methyl-1-nitro- (57@10.16)","retention index":"10.16","quantified m/z":"57"},{"Metabolite":"Acetophenone (105@10.48)","retention index":"10.48","quantified m/z":"105"},{"Metabolite":"Hexane, 2,3-dimethyl- (44@10.68)","retention index":"10.68","quantified m/z":"44"},{"Metabolite":"2,4,6-Trimethyl-1-nonene (43@10.8)","retention index":"10.8","quantified m/z":"43"},{"Metabolite":"3-carene(41@10.91)","retention index":"10.91","quantified m/z":"41"},{"Metabolite":"5-Methyl-1,5-hexadien-3-ol (57@11.06)","retention index":"11.06","quantified m/z":"57"},{"Metabolite":"Benzene, 1,4-dichloro- (146@11.17)","retention index":"11.17","quantified m/z":"146"},{"Metabolite":"Heptane, 2,2,4,6,6-pentamethyl- (57@11.51)","retention index":"11.51","quantified m/z":"57"},{"Metabolite":"Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)- (68@11.69)","retention index":"11.69","quantified m/z":"68"},{"Metabolite":"1-Hexanol, 2-ethyl- (57@11.75)","retention index":"11.75","quantified m/z":"57"},{"Metabolite":"Decane, 3,7-dimethyl(57@11.83)","retention index":"11.83","quantified m/z":"57"},{"Metabolite":"Decane, 2,5,9-trimethyl- (57@11.96)","retention index":"11.96","quantified m/z":"57"},{"Metabolite":"2-Hexanol, 3,4-dimethyl- (43@12.17)","retention index":"12.17","quantified m/z":"43"},{"Metabolite":"Octane, 2,3,6,7-tetramethyl- (43@12.34)","retention index":"12.34","quantified m/z":"43"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (57@12.47)","retention index":"12.47","quantified m/z":"57"},{"Metabolite":"Hexane, 2,2,3-trimethyl- (57@12.53)","retention index":"12.53","quantified m/z":"57"},{"Metabolite":"Hexane, 2,3,4-trimethyl- (43@12.6)","retention index":"12.6","quantified m/z":"43"},{"Metabolite":"(S)-(+)-3-Methyl-1-pentanol (57@12.65)","retention index":"12.65","quantified m/z":"57"},{"Metabolite":"Oxalic acid, allyl nonyl ester (43@12.78)","retention index":"12.78","quantified m/z":"43"},{"Metabolite":"Hexane, 2,2,3-trimethyl- (57@12.88)","retention index":"12.88","quantified m/z":"57"},{"Metabolite":"Acetophenone (105@12.9)","retention index":"12.9","quantified m/z":"105"},{"Metabolite":"Pentane, 3-methyl- (57@12.96)","retention index":"12.96","quantified m/z":"57"},{"Metabolite":"1-Propanol, 2,2-dimethyl- (57@13.09)","retention index":"13.09","quantified m/z":"57"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (57@13.34)","retention index":"13.34","quantified m/z":"57"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (57@13.44)","retention index":"13.44","quantified m/z":"57"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (43@13.61)","retention index":"13.61","quantified m/z":"43"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (43@13.65)","retention index":"13.65","quantified m/z":"43"},{"Metabolite":"Octane, 2,3,6,7-tetramethyl- (43@13.82)","retention index":"13.82","quantified m/z":"43"},{"Metabolite":"3-Ethyl-3-methylheptane (43@14.01)","retention index":"14.01","quantified m/z":"43"},{"Metabolite":"Octane, 3,5-dimethyl- (43@14.08)","retention index":"14.08","quantified m/z":"43"},{"Metabolite":"Nonanal(41@14.25)","retention index":"14.25","quantified m/z":"41"},{"Metabolite":"Undecane, 4-methyl(43@14.52)","retention index":"14.52","quantified m/z":"43"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (43@14.57)","retention index":"14.57","quantified m/z":"43"},{"Metabolite":"1-Propanol, 2,2-dimethyl- (57@14.81)","retention index":"14.81","quantified m/z":"57"},{"Metabolite":"DL-3-Methyl-2-butanol, pentafluoropropionate (43@15.61)","retention index":"15.61","quantified m/z":"43"},{"Metabolite":"Butane, 2,2-dimethyl- (41@15.87)","retention index":"15.87","quantified m/z":"41"},{"Metabolite":"2,5-Octadiyne, 4,4-diethyl- (41@16.02)","retention index":"16.02","quantified m/z":"41"},{"Metabolite":"Propanoic acid, 2-hydroxy-, pentyl ester (41@16.03)","retention index":"16.03","quantified m/z":"41"},{"Metabolite":"Cyclobutane-1,1-dicarboxamide, N,N'-di-benzoyloxy- (105@16.15)","retention index":"16.15","quantified m/z":"105"},{"Metabolite":"Butane, 2,2-dimethyl- (41@16.35)","retention index":"16.35","quantified m/z":"41"},{"Metabolite":"Naphthalene (128@16.68)","retention index":"16.68","quantified m/z":"128"},{"Metabolite":"Octane, 3,5-dimethyl- (43@17.27)","retention index":"17.27","quantified m/z":"43"},{"Metabolite":"2,3-Epoxyhexanol (73@17.42)","retention index":"17.42","quantified m/z":"73"},{"Metabolite":"Z-2-Dodecenol (41@17.45)","retention index":"17.45","quantified m/z":"41"},{"Metabolite":"Hexane, 2,3,4-trimethyl- (43@19.49)","retention index":"19.49","quantified m/z":"43"},{"Metabolite":"1,3-Dioxolane-2-methanol (73@19.66)","retention index":"19.66","quantified m/z":"73"},{"Metabolite":"Tridecane(43@20.26)","retention index":"20.26","quantified m/z":"43"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (43@20.67)","retention index":"20.67","quantified m/z":"43"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (57@20.69)","retention index":"20.69","quantified m/z":"57"},{"Metabolite":"Hexane, 2,3,4-trimethyl- (43@20.85)","retention index":"20.85","quantified m/z":"43"},{"Metabolite":"3,4-Hexanedione, 2,2,5-trimethyl- (43@21.12)","retention index":"21.12","quantified m/z":"43"},{"Metabolite":"Pentane, 3,3-dimethyl- (43@21.36)","retention index":"21.36","quantified m/z":"43"},{"Metabolite":"Pentane, 2,2,3,4-tetramethyl- (43@23.07)","retention index":"23.07","quantified m/z":"43"},{"Metabolite":"Nonane, 1-iodo- (43@25.37)","retention index":"25.37","quantified m/z":"43"},{"Metabolite":"3,4-Hexanedione, 2,2,5-trimethyl- (43@26.54)","retention index":"26.54","quantified m/z":"43"},{"Metabolite":"Formamide, N,N-dimethyl- (44@36.18)","retention index":"36.18","quantified m/z":"44"},{"Metabolite":"Decane, 2,5,9-trimethyl- (57@38.35)","retention index":"38.35","quantified m/z":"57"},{"Metabolite":"Sulfurous acid, 2-ethylhexyl isohexyl ester (57@39.45)","retention index":"39.45","quantified m/z":"57"},{"Metabolite":"Nonadecane (57@39.61)","retention index":"39.61","quantified m/z":"57"},{"Metabolite":"1,4-Dichlorobenzene-D4(150@11.67)","retention index":"11.67","quantified m/z":"150"},{"Metabolite":"Benzene, fluoro-(96@2.35)","retention index":"2.35","quantified m/z":"96"},{"Metabolite":"Benzene, 1-bromo-3-fluoro-(95@8.24)","retention index":"8.24","quantified m/z":"95"},{"Metabolite":"Toluene-D8(98@3.66)","retention index":"3.66","quantified m/z":"98"}]
}

}