{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002211","ANALYSIS_ID":"AN003615","VERSION":"1","CREATED_ON":"July 8, 2022, 6:21 pm"},

"PROJECT":{"PROJECT_TITLE":"Effects of Medwakh Smoking on Oxidative Stress and Inflammation Among Youth in UAE using Liquid chromatography-mass spectrometry","PROJECT_TYPE":"Untargeted metabolomics","PROJECT_SUMMARY":"The use of alternative tobacco products is rampant among the youth in the Middle East and currently spreading worldwide. It is speculated that public policies that have proven effective in limiting cigarette usage and facilitating cessation of its use resulted in the widespread use of alternative tobacco products (ATPs) as major forms of tobacco delivery systems. Previous studies have reported the acute effects of smoking medwak on altering the systolic blood pressure, cardiovascular and respiratory systems. Smoking medwakh results in the release of a mixture of toxic chemicals including nicotine, carbon monoxide, and oxidizing gases 8-10. Inhalation of these toxic gases results in triggering of oxidative stress pathways that leads to endothelial dysfunction, inflammation, and platelet activation 11,12. Therefore, in this study, we aim to discover the biochemical and physiological changes induced by medwak smoking and explore the metabolomics profile of medwak smokers with a focus on the markers of oxidative stress and inflammation in comparison to nonsmokers.","INSTITUTE":"University of Sharjah","DEPARTMENT":"Wound Healing and Oral Diagnostics","LABORATORY":"Sharjah Institute for Medical Research","LAST_NAME":"K.G","FIRST_NAME":"Aghila Rani","ADDRESS":"Sharjah, UAE","EMAIL":"anair@sharjah.ac.ae","PHONE":"0562206252","FUNDING_SOURCE":"Al Jalila","PROJECT_COMMENTS":"NA","PUBLICATIONS":"NA","CONTRIBUTORS":"NA"},

"STUDY":{"STUDY_TITLE":"Effects of Medwakh Smoking on Oxidative Stress and Inflammation Among Youth in UAE using Liquid chromatography-mass spectrometry","STUDY_SUMMARY":"Oxidative stress and inflammation are closely related, and inter-dependent pathophysiological processes. Oxidative stress plays a key role in the pathophysiology of several chronic inflammatory conditions that causes cellular alterations such as lipid damage, increase of cell permeability, apoptosis/cell death, alteration in growth factors, and signaling pathways.An imbalance between the production of reactive oxygen species (ROS) and their neutralization by the antioxidant system results in the onset of oxidative stress which subsequently leads to the release of chronic inflammatory mediators such as pro-inflammatory cytokines, which causes damages to DNA, proteins, and lipids.LC-MSMS is widely used for non-targeted and non-invasive metabolomics of biological samples including saliva in a variety of conditions such as inflammatory conditions, cancers, diabetes, etc. However, to the best of our knowledge, there are currently no metabolomics-based studies identifying salivary biomarkers associated with inflammation and oxidative stress utilizing HPLC-ESI-QTOF-MS. Therefore, in this study, we aim to discover the biochemical and physiological changes induced by medwak smoking and explore the metabolomics profile of medwak smokers with a focus on the markers of oxidative stress and inflammation in comparison to nonsmokers.","INSTITUTE":"Sharjah Institute for Medical Research","DEPARTMENT":"Wound Healing and Oral Diagnostics","LABORATORY":"Sharjah Institute for Medical Research","LAST_NAME":"K.G","FIRST_NAME":"Aghila Rani","ADDRESS":"Sharjah, UAE","EMAIL":"anair@sharjah.ac.ae","PHONE":"0562206252","NUM_GROUPS":"2","TOTAL_SUBJECTS":"60","NUM_MALES":"60","STUDY_COMMENTS":"NA","PUBLICATIONS":"NA"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"17-25","GENDER":"Male"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Saliva C01-01-5551",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C01-01-5551.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C01-02-5552",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C01-02-5552.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C02-01-5553",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C02-01-5553.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C02-02-5554",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C02-02-5554.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C03-01-5555",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C03-01-5555.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C03-02-5556",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C03-02-5556.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C04-01-5557",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C04-01-5557.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C04-02-5558",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C04-02-5558.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C05-01-5559",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C05-01-5559.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C05-02-5560",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C05-02-5560.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C07-01-5561",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C07-01-5561.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C07-02-5562",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C07-02-5562.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C08-01-5563",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C08-01-5563.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C08-02-5564",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C08-02-5564.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C09-01-5565",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C09-01-5565.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C09-02-5566",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C09-02-5566.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C11-01-5567",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C11-01-5567.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C11-02-5568",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C11-02-5568.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C12-01-5569",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C12-01-5569.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C12-02-5570",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C12-02-5570.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C13-01-5571",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C13-01-5571.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C13-02-5572",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C13-02-5572.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C14-01-5573",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C14-01-5573.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C14-02-5574",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C14-02-5574.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C15-01-5575",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C15-01-5575.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C15-02-5576",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C15-02-5576.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C16-01-5577",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C16-01-5577.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C16-02-5578",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C16-02-5578.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C17-01-5579",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C17-01-5579.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C17-02-5580",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C17-02-5580.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C18-01-5582",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C18-01-5582.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C18-02-5583",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C18-02-5583.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C19-01-5584",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C19-01-5584.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C19-02-5585",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C19-02-5585.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C20-01-5586",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C20-01-5586.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C20-02-5587",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C20-02-5587.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C21-01-5588",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C21-01-5588.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C21-02-5589",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C21-02-5589.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C22-01-5590",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C22-01-5590.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C22-02-5591",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C22-02-5591.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C23-01-5592",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C23-01-5592.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C23-02-5593",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C23-02-5593.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C24-01-5594",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C24-01-5594.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C24-02-5595",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C24-02-5595.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C26-01-5596",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C26-01-5596.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C26-02-5597",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C26-02-5597.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C28-01-5598",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C28-01-5598.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C28-02-5599",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C28-02-5599.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C29-01-5600",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C29-01-5600.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C29-02-5601",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C29-02-5601.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C30-01-5602",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C30-01-5602.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C30-02-5603",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C30-02-5603.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C31-01-5613",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C31-01-5613.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C31-02-5614",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C31-02-5614.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C32-01-5615",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C32-01-5615.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C32-02-5616",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C32-02-5616.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C33-01-5617",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C33-01-5617.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C33-02-5618",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C33-02-5618.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C34-01-5619",
"Factors":{"Treatment":"Non-smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva C34-01-5619.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva C34-02-5620",
"Factors":{"Treatment":"Non-smoker"},
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},
{
"Subject ID":"-",
"Sample ID":"Saliva T01-01-5623",
"Factors":{"Treatment":"Smoker"},
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},
{
"Subject ID":"-",
"Sample ID":"Saliva T01-02-5624",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T01-02-5624.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T02-01-5625",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T02-01-5625.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T02-02-5626",
"Factors":{"Treatment":"Smoker"},
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},
{
"Subject ID":"-",
"Sample ID":"Saliva T03-01-5627",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T03-01-5627.d"}
},
{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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},
{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
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{
"Subject ID":"-",
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},
{
"Subject ID":"-",
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},
{
"Subject ID":"-",
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{
"Subject ID":"-",
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},
{
"Subject ID":"-",
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},
{
"Subject ID":"-",
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"Additional sample data":{"RAW_FILE_NAME":"Saliva T10-02-5642.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T11-01-5643",
"Factors":{"Treatment":"Smoker"},
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},
{
"Subject ID":"-",
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"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T11-02-5644.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T12-01-5645",
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},
{
"Subject ID":"-",
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"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T12-02-5646.d"}
},
{
"Subject ID":"-",
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},
{
"Subject ID":"-",
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"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T13-02-5648.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T14-01-5649",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T14-01-5649.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T14-02-5650",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T14-02-5650.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T15-01-5651",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T15-01-5651.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T15-02-5652",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T15-02-5652.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T16-01-5654",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T16-01-5654.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T16-02-5655",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T16-02-5655.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T17-01-5656",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T17-01-5656.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T17-02-5657",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T17-02-5657.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T18-01-5658",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T18-01-5658.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T18-02-5659",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T18-02-5659.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T19-01-5660",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T19-01-5660.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T19-02-5661",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T19-02-5661.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T20-01-5662",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T20-01-5662.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T20-02-5663",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T20-02-5663.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T21-01-5664",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T21-01-5664.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T21-02-5665",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T21-02-5665.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T22-01-5666",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T22-01-5666.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T22-02-5667",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T22-02-5667.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T23-01-5668",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T23-01-5668.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T23-02-5669",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T23-02-5669.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T24-01-5670",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T24-01-5670.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T24-02-5671",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T24-02-5671.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T25-01-5672",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T25-01-5672.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T25-02-5673",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T25-02-5673.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T26-01-5674",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T26-01-5674.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T26-02-5675",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T26-02-5675.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T27-01-5676",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T27-01-5676.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T27-02-5677",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T27-02-5677.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T28-01-5678",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T28-01-5678.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T28-02-5679",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T28-02-5679.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T29-01-5680",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T29-01-5680.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T29-02-5681",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T29-02-5681.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T30-01-5682",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T30-01-5682.d"}
},
{
"Subject ID":"-",
"Sample ID":"Saliva T30-02-5683",
"Factors":{"Treatment":"Smoker"},
"Additional sample data":{"RAW_FILE_NAME":"Saliva T30-02-5683.d"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Saliva samples were collected from 30 non smokers and 30 smokers. Participants were instructed to observe a two-hour fast without eating, smoking or drinking followed by a thorough rinsing of the mouth to presvent any sample contamination. Subjects were instructed to allow saliva to pool in the bottom of the mouth and drain it into sterile collection tubes. The samples were transferred to the lab in ice containers and centrifuged at 2500 rpm for 5 minutes at 4°C to remove cell debris, and the supernatants stored at 80°C until analysis.","SAMPLE_TYPE":"Saliva"},

"TREATMENT":{"TREATMENT_SUMMARY":"Saliva samples were collected from non smokers and smokers. Participants were instructed to observe a two-hour fast without eating, smoking or drinking followed by a thorough rinsing of the mouth to presvent any sample contamination. Subjects were instructed to allow saliva to pool in the bottom of the mouth and drain it into sterile collection tubes. The samples were transferred to the lab in ice containers and centrifuged at 2500 rpm for 5 minutes at 4°C to remove cell debris, and the supernatants stored at 80°C until analysis."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Protein was precipitated out via chloroform methanol precipitation and the metabolite containing supernatants taken forward for analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"uHPLC C18 Reversed phase","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Bruker Elute","COLUMN_NAME":"Hamilton Intensity Solo 2 C18","FLOW_GRADIENT":"1%B to 99%B in 15 min","FLOW_RATE":"250 uL/min","COLUMN_TEMPERATURE":"35","SOLVENT_A":"Water (0.1% Formic Acid)","SOLVENT_B":"ACN (0.1% Formic Acid)"},

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

"MS":{"INSTRUMENT_NAME":"new","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"MS2 data were acquired in data-dependent acquisition using a fixed cycle time of 3s and using a scan range of 20 - 1,300 Metaboscape 4.0 was used for feature detection, retention time alignment, deisotoping and metabolite identification."},

"MS_METABOLITE_DATA":{
"Units":"AU",

"Data":[{"Metabolite":"1,3-Dimethyluracil","Saliva C01-01-5551":"4588","Saliva C01-02-5552":"5906","Saliva C02-01-5553":"0","Saliva C02-02-5554":"4362","Saliva C03-01-5555":"2114","Saliva C03-02-5556":"2016","Saliva C04-01-5557":"0","Saliva C04-02-5558":"13568","Saliva C05-01-5559":"3046","Saliva C05-02-5560":"2536","Saliva C07-01-5561":"5950","Saliva C07-02-5562":"5700","Saliva C08-01-5563":"5174","Saliva C08-02-5564":"5008","Saliva C09-01-5565":"24106","Saliva C09-02-5566":"25660","Saliva C11-01-5567":"2808","Saliva C11-02-5568":"2478","Saliva C12-01-5569":"3866","Saliva C12-02-5570":"5220","Saliva C13-01-5571":"12962","Saliva C13-02-5572":"12700","Saliva C14-01-5573":"2826","Saliva C14-02-5574":"2828","Saliva C15-01-5575":"2028","Saliva C15-02-5576":"1940","Saliva C16-01-5577":"7434","Saliva C16-02-5578":"7574","Saliva C17-01-5579":"5290","Saliva C17-02-5580":"6222","Saliva C18-01-5582":"32680","Saliva C18-02-5583":"29264","Saliva C19-01-5584":"10300","Saliva C19-02-5585":"9358","Saliva C20-01-5586":"2042","Saliva C20-02-5587":"2576","Saliva C21-01-5588":"2510","Saliva C21-02-5589":"2178","Saliva C22-01-5590":"6884","Saliva C22-02-5591":"6856","Saliva C23-01-5592":"5078","Saliva C23-02-5593":"4478","Saliva C24-01-5594":"4182","Saliva C24-02-5595":"3984","Saliva C26-01-5596":"1234","Saliva C26-02-5597":"1110","Saliva C28-01-5598":"2682","Saliva C28-02-5599":"3026","Saliva C29-01-5600":"2990","Saliva C29-02-5601":"3250","Saliva C30-01-5602":"1354","Saliva C30-02-5603":"2746","Saliva C31-01-5613":"5280","Saliva C31-02-5614":"4838","Saliva C32-01-5615":"2336","Saliva C32-02-5616":"0","Saliva C33-01-5617":"8312","Saliva C33-02-5618":"0","Saliva C34-01-5619":"1868","Saliva C34-02-5620":"2140","Saliva T01-01-5623":"1544","Saliva T01-02-5624":"2024","Saliva T02-01-5625":"1800","Saliva T02-02-5626":"2212","Saliva T03-01-5627":"6000","Saliva T03-02-5628":"6744","Saliva T04-01-5629":"9070","Saliva T04-02-5630":"8970","Saliva T05-01-5631":"8710","Saliva T05-02-5632":"7586","Saliva T06-01-5633":"33994","Saliva T06-02-5634":"34318","Saliva T07-01-5635":"13006","Saliva T07-02-5636":"15362","Saliva T08-01-5637":"1220","Saliva T08-02-5638":"1488","Saliva T09-01-5639":"18332","Saliva T09-02-5640":"18570","Saliva T10-01-5641":"4642","Saliva T10-02-5642":"4278","Saliva T11-01-5643":"13416","Saliva T11-02-5644":"12632","Saliva T12-01-5645":"11076","Saliva T12-02-5646":"11508","Saliva T13-01-5647":"18864","Saliva T13-02-5648":"19860","Saliva T14-01-5649":"15658","Saliva T14-02-5650":"16292","Saliva T15-01-5651":"24414","Saliva T15-02-5652":"0","Saliva T16-01-5654":"5790","Saliva T16-02-5655":"5628","Saliva T17-01-5656":"7278","Saliva T17-02-5657":"8718","Saliva T18-01-5658":"4954","Saliva T18-02-5659":"6162","Saliva T19-01-5660":"12062","Saliva T19-02-5661":"13108","Saliva T20-01-5662":"16210","Saliva T20-02-5663":"16220","Saliva T21-01-5664":"12890","Saliva T21-02-5665":"13886","Saliva T22-01-5666":"6558","Saliva T22-02-5667":"7656","Saliva T23-01-5668":"0","Saliva T23-02-5669":"5832","Saliva T24-01-5670":"11790","Saliva T24-02-5671":"11174","Saliva T25-01-5672":"6000","Saliva T25-02-5673":"6234","Saliva T26-01-5674":"8086","Saliva T26-02-5675":"7968","Saliva T27-01-5676":"11110","Saliva T27-02-5677":"0","Saliva T28-01-5678":"7420","Saliva T28-02-5679":"0","Saliva T29-01-5680":"212","Saliva T29-02-5681":"2784","Saliva T30-01-5682":"5382","Saliva T30-02-5683":"5222"},{"Metabolite":"2,2-Dimethylsuccinic acid","Saliva C01-01-5551":"0","Saliva C01-02-5552":"0","Saliva C02-01-5553":"0","Saliva C02-02-5554":"0","Saliva C03-01-5555":"0","Saliva C03-02-5556":"0","Saliva C04-01-5557":"0","Saliva C04-02-5558":"0","Saliva C05-01-5559":"0","Saliva C05-02-5560":"220","Saliva C07-01-5561":"2384","Saliva C07-02-5562":"2280","Saliva C08-01-5563":"0","Saliva C08-02-5564":"0","Saliva C09-01-5565":"0","Saliva C09-02-5566":"0","Saliva C11-01-5567":"0","Saliva C11-02-5568":"308","Saliva C12-01-5569":"0","Saliva C12-02-5570":"258","Saliva C13-01-5571":"326","Saliva C13-02-5572":"182","Saliva C14-01-5573":"0","Saliva C14-02-5574":"0","Saliva C15-01-5575":"2220","Saliva C15-02-5576":"2540","Saliva C16-01-5577":"2260","Saliva C16-02-5578":"2206","Saliva C17-01-5579":"336","Saliva C17-02-5580":"0","Saliva C18-01-5582":"422","Saliva C18-02-5583":"200","Saliva C19-01-5584":"332","Saliva C19-02-5585":"0","Saliva C20-01-5586":"254","Saliva C20-02-5587":"280","Saliva C21-01-5588":"0","Saliva C21-02-5589":"0","Saliva C22-01-5590":"410","Saliva C22-02-5591":"0","Saliva C23-01-5592":"0","Saliva C23-02-5593":"230","Saliva C24-01-5594":"0","Saliva C24-02-5595":"172","Saliva C26-01-5596":"0","Saliva C26-02-5597":"274","Saliva C28-01-5598":"0","Saliva C28-02-5599":"0","Saliva C29-01-5600":"1908","Saliva C29-02-5601":"2416","Saliva C30-01-5602":"2386","Saliva C30-02-5603":"2212","Saliva C31-01-5613":"1712","Saliva C31-02-5614":"2520","Saliva C32-01-5615":"0","Saliva C32-02-5616":"202","Saliva C33-01-5617":"0","Saliva C33-02-5618":"0","Saliva C34-01-5619":"2364","Saliva C34-02-5620":"2426","Saliva T01-01-5623":"312","Saliva T01-02-5624":"358","Saliva T02-01-5625":"2286","Saliva T02-02-5626":"1970","Saliva T03-01-5627":"0","Saliva T03-02-5628":"266","Saliva T04-01-5629":"0","Saliva T04-02-5630":"186","Saliva T05-01-5631":"1670","Saliva T05-02-5632":"1648","Saliva T06-01-5633":"0","Saliva T06-02-5634":"252","Saliva T07-01-5635":"186","Saliva T07-02-5636":"328","Saliva T08-01-5637":"1852","Saliva T08-02-5638":"1900","Saliva T09-01-5639":"0","Saliva T09-02-5640":"340","Saliva T10-01-5641":"230","Saliva T10-02-5642":"0","Saliva T11-01-5643":"1668","Saliva T11-02-5644":"1692","Saliva T12-01-5645":"1782","Saliva T12-02-5646":"2070","Saliva T13-01-5647":"0","Saliva T13-02-5648":"0","Saliva T14-01-5649":"154","Saliva T14-02-5650":"320","Saliva T15-01-5651":"0","Saliva T15-02-5652":"0","Saliva T16-01-5654":"0","Saliva T16-02-5655":"318","Saliva T17-01-5656":"0","Saliva T17-02-5657":"340","Saliva T18-01-5658":"0","Saliva T18-02-5659":"292","Saliva T19-01-5660":"1504","Saliva T19-02-5661":"1498","Saliva T20-01-5662":"1940","Saliva T20-02-5663":"1806","Saliva T21-01-5664":"1494","Saliva T21-02-5665":"1676","Saliva T22-01-5666":"0","Saliva T22-02-5667":"222","Saliva T23-01-5668":"0","Saliva T23-02-5669":"172","Saliva T24-01-5670":"0","Saliva T24-02-5671":"0","Saliva T25-01-5672":"2366","Saliva T25-02-5673":"2332","Saliva T26-01-5674":"1910","Saliva T26-02-5675":"1946","Saliva T27-01-5676":"294","Saliva T27-02-5677":"290","Saliva T28-01-5678":"434","Saliva T28-02-5679":"204","Saliva T29-01-5680":"1648","Saliva T29-02-5681":"1796","Saliva T30-01-5682":"2102","Saliva T30-02-5683":"2000"},{"Metabolite":"2-Pyrrolidinone","Saliva C01-01-5551":"1338","Saliva C01-02-5552":"1534","Saliva C02-01-5553":"588","Saliva C02-02-5554":"1250","Saliva C03-01-5555":"1162","Saliva C03-02-5556":"1366","Saliva C04-01-5557":"648","Saliva C04-02-5558":"2868","Saliva C05-01-5559":"1092","Saliva C05-02-5560":"1238","Saliva C07-01-5561":"1720","Saliva C07-02-5562":"1758","Saliva C08-01-5563":"1594","Saliva C08-02-5564":"1634","Saliva C09-01-5565":"1458","Saliva C09-02-5566":"1552","Saliva C11-01-5567":"560","Saliva C11-02-5568":"1600","Saliva C12-01-5569":"0","Saliva C12-02-5570":"860","Saliva C13-01-5571":"1686","Saliva C13-02-5572":"126","Saliva C14-01-5573":"1824","Saliva C14-02-5574":"1878","Saliva C15-01-5575":"1220","Saliva C15-02-5576":"868","Saliva C16-01-5577":"1116","Saliva C16-02-5578":"1590","Saliva C17-01-5579":"2716","Saliva C17-02-5580":"1208","Saliva C18-01-5582":"612","Saliva C18-02-5583":"654","Saliva C19-01-5584":"1226","Saliva C19-02-5585":"1368","Saliva C20-01-5586":"668","Saliva C20-02-5587":"1536","Saliva C21-01-5588":"1618","Saliva C21-02-5589":"1450","Saliva C22-01-5590":"1226","Saliva C22-02-5591":"1060","Saliva C23-01-5592":"2520","Saliva C23-02-5593":"2530","Saliva C24-01-5594":"1216","Saliva C24-02-5595":"1106","Saliva C26-01-5596":"888","Saliva C26-02-5597":"446","Saliva C28-01-5598":"940","Saliva C28-02-5599":"1194","Saliva C29-01-5600":"1074","Saliva C29-02-5601":"1670","Saliva C30-01-5602":"1064","Saliva C30-02-5603":"1000","Saliva C31-01-5613":"1228","Saliva C31-02-5614":"748","Saliva C32-01-5615":"1346","Saliva C32-02-5616":"960","Saliva C33-01-5617":"970","Saliva C33-02-5618":"812","Saliva C34-01-5619":"1772","Saliva C34-02-5620":"1954","Saliva T01-01-5623":"2644","Saliva T01-02-5624":"2812","Saliva T02-01-5625":"1962","Saliva T02-02-5626":"2406","Saliva T03-01-5627":"1430","Saliva T03-02-5628":"306","Saliva T04-01-5629":"2032","Saliva T04-02-5630":"2276","Saliva T05-01-5631":"2380","Saliva T05-02-5632":"2018","Saliva T06-01-5633":"860","Saliva T06-02-5634":"912","Saliva T07-01-5635":"7196","Saliva T07-02-5636":"7070","Saliva T08-01-5637":"1316","Saliva T08-02-5638":"1672","Saliva T09-01-5639":"1818","Saliva T09-02-5640":"1682","Saliva T10-01-5641":"1044","Saliva T10-02-5642":"992","Saliva T11-01-5643":"5656","Saliva T11-02-5644":"4854","Saliva T12-01-5645":"2986","Saliva T12-02-5646":"3588","Saliva T13-01-5647":"3396","Saliva T13-02-5648":"3166","Saliva T14-01-5649":"1784","Saliva T14-02-5650":"1748","Saliva T15-01-5651":"1330","Saliva T15-02-5652":"1068","Saliva T16-01-5654":"3534","Saliva T16-02-5655":"3824","Saliva T17-01-5656":"2978","Saliva T17-02-5657":"3550","Saliva T18-01-5658":"1144","Saliva T18-02-5659":"1162","Saliva T19-01-5660":"1342","Saliva T19-02-5661":"1112","Saliva T20-01-5662":"1904","Saliva T20-02-5663":"1522","Saliva T21-01-5664":"1914","Saliva T21-02-5665":"1488","Saliva T22-01-5666":"2240","Saliva T22-02-5667":"3048","Saliva T23-01-5668":"2118","Saliva T23-02-5669":"1940","Saliva T24-01-5670":"2158","Saliva T24-02-5671":"1976","Saliva T25-01-5672":"1524","Saliva T25-02-5673":"1998","Saliva T26-01-5674":"1604","Saliva T26-02-5675":"1588","Saliva T27-01-5676":"1760","Saliva T27-02-5677":"2068","Saliva T28-01-5678":"1756","Saliva T28-02-5679":"1958","Saliva T29-01-5680":"798","Saliva T29-02-5681":"826","Saliva T30-01-5682":"1734","Saliva T30-02-5683":"1430"},{"Metabolite":"3-Cresotinic acid","Saliva C01-01-5551":"6380","Saliva C01-02-5552":"5874","Saliva C02-01-5553":"5892","Saliva C02-02-5554":"6150","Saliva C03-01-5555":"6482","Saliva C03-02-5556":"8742","Saliva C04-01-5557":"13074","Saliva C04-02-5558":"11900","Saliva C05-01-5559":"6172","Saliva C05-02-5560":"5062","Saliva C07-01-5561":"5564","Saliva C07-02-5562":"6168","Saliva C08-01-5563":"8572","Saliva C08-02-5564":"9854","Saliva C09-01-5565":"13676","Saliva C09-02-5566":"11804","Saliva C11-01-5567":"8172","Saliva C11-02-5568":"7876","Saliva C12-01-5569":"10990","Saliva C12-02-5570":"11698","Saliva C13-01-5571":"9628","Saliva C13-02-5572":"8152","Saliva C14-01-5573":"8762","Saliva C14-02-5574":"6782","Saliva C15-01-5575":"5434","Saliva C15-02-5576":"6006","Saliva C16-01-5577":"6088","Saliva C16-02-5578":"7822","Saliva C17-01-5579":"10502","Saliva C17-02-5580":"10936","Saliva C18-01-5582":"10182","Saliva C18-02-5583":"10992","Saliva C19-01-5584":"7840","Saliva C19-02-5585":"7882","Saliva C20-01-5586":"8638","Saliva C20-02-5587":"7746","Saliva C21-01-5588":"8330","Saliva C21-02-5589":"8324","Saliva C22-01-5590":"6160","Saliva C22-02-5591":"6268","Saliva C23-01-5592":"6088","Saliva C23-02-5593":"6290","Saliva C24-01-5594":"8968","Saliva C24-02-5595":"10280","Saliva C26-01-5596":"7222","Saliva C26-02-5597":"6742","Saliva C28-01-5598":"8730","Saliva C28-02-5599":"7212","Saliva C29-01-5600":"6260","Saliva C29-02-5601":"6822","Saliva C30-01-5602":"12226","Saliva C30-02-5603":"12144","Saliva C31-01-5613":"11168","Saliva C31-02-5614":"9732","Saliva C32-01-5615":"12954","Saliva C32-02-5616":"11038","Saliva C33-01-5617":"7540","Saliva C33-02-5618":"7334","Saliva C34-01-5619":"10032","Saliva C34-02-5620":"8298","Saliva T01-01-5623":"7138","Saliva T01-02-5624":"6694","Saliva T02-01-5625":"10764","Saliva T02-02-5626":"8838","Saliva T03-01-5627":"9576","Saliva T03-02-5628":"8812","Saliva T04-01-5629":"9800","Saliva T04-02-5630":"8702","Saliva T05-01-5631":"8008","Saliva T05-02-5632":"9142","Saliva T06-01-5633":"7272","Saliva T06-02-5634":"8084","Saliva T07-01-5635":"7314","Saliva T07-02-5636":"7280","Saliva T08-01-5637":"10038","Saliva T08-02-5638":"9608","Saliva T09-01-5639":"9124","Saliva T09-02-5640":"8976","Saliva T10-01-5641":"9060","Saliva T10-02-5642":"12332","Saliva T11-01-5643":"5916","Saliva T11-02-5644":"6690","Saliva T12-01-5645":"9618","Saliva T12-02-5646":"9376","Saliva T13-01-5647":"6818","Saliva T13-02-5648":"6324","Saliva T14-01-5649":"9368","Saliva T14-02-5650":"11262","Saliva T15-01-5651":"15090","Saliva T15-02-5652":"11750","Saliva T16-01-5654":"9938","Saliva T16-02-5655":"8750","Saliva T17-01-5656":"4940","Saliva T17-02-5657":"5626","Saliva T18-01-5658":"8680","Saliva T18-02-5659":"8310","Saliva T19-01-5660":"8648","Saliva T19-02-5661":"7004","Saliva T20-01-5662":"6454","Saliva 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Formula":"C6H7N5"},{"Metabolite":"Acetic acid","RT [min]":"4.5","m/z meas.":"61.02869","Molecular Formula":"C2H4O2"},{"Metabolite":"Acrylamide","RT [min]":"7.94","m/z meas.":"72.04478","Molecular Formula":"C3H5NO"},{"Metabolite":"Adenine","RT [min]":"3.88","m/z meas.":"136.0618","Molecular Formula":"C5H5N5"},{"Metabolite":"Alpha-hydroxyhippuric acid","RT [min]":"3.88","m/z meas.":"196.06097","Molecular Formula":"C9H9NO4"},{"Metabolite":"Anserine","RT [min]":"13.83","m/z meas.":"241.12038","Molecular Formula":"C10H16N4O3"},{"Metabolite":"Aspartame","RT [min]":"8.83","m/z meas.":"295.1294","Molecular Formula":"C14H18N2O5"},{"Metabolite":"Asymmetric dimethylarginine","RT [min]":"2.77","m/z meas.":"203.1506","Molecular Formula":"C8H18N4O2"},{"Metabolite":"Benzaldehyde","RT [min]":"10.56","m/z meas.":"107.04911","Molecular Formula":"C7H6O"},{"Metabolite":"Benzocaine","RT [min]":"7.76","m/z meas.":"166.08648","Molecular Formula":"C9H11NO2"},{"Metabolite":"Benzoic acid","RT [min]":"7.04","m/z meas.":"123.04408","Molecular Formula":"C7H6O2"},{"Metabolite":"Biocytin","RT [min]":"4.46","m/z meas.":"373.18342","Molecular Formula":"C16H28N4O4S"},{"Metabolite":"Caffeine","RT [min]":"9.29","m/z meas.":"195.08786","Molecular Formula":"C8H10N4O2"},{"Metabolite":"Carnosine","RT [min]":"7.05","m/z meas.":"227.10405","Molecular Formula":"C9H14N4O3"},{"Metabolite":"Chlorpheniramine","RT [min]":"7","m/z meas.":"275.12653","Molecular Formula":"C16H19ClN2"},{"Metabolite":"Cinnamaldehyde","RT [min]":"13.04","m/z meas.":"133.0649","Molecular Formula":"C9H8O"},{"Metabolite":"Cinnamic acid","RT [min]":"7.76","m/z meas.":"149.05989","Molecular Formula":"C9H8O2"},{"Metabolite":"Citric acid","RT [min]":"4.6","m/z meas.":"215.01666","Molecular Formula":"C6H8O7"},{"Metabolite":"Creatine","RT [min]":"2.63","m/z meas.":"132.07673","Molecular Formula":"C4H9N3O2"},{"Metabolite":"Creatinine","RT [min]":"2.52","m/z meas.":"114.06611","Molecular Formula":"C4H7N3O"},{"Metabolite":"Cysteamine","RT [min]":"4.47","m/z meas.":"78.03421","Molecular Formula":"C2H7NS"},{"Metabolite":"Cytidine","RT [min]":"3.88","m/z meas.":"244.09317","Molecular Formula":"C9H13N3O5"},{"Metabolite":"Cytosine","RT [min]":"3.88","m/z meas.":"112.05037","Molecular Formula":"C4H5N3O"},{"Metabolite":"D-Alanine","RT [min]":"2.64","m/z meas.":"90.05516","Molecular Formula":"C3H7NO2"},{"Metabolite":"D-Arabitol","RT [min]":"7.29","m/z meas.":"153.06582","Molecular Formula":"C5H12O5"},{"Metabolite":"D-Glucurono-6,3-lactone","RT [min]":"4.06","m/z meas.":"177.03398","Molecular Formula":"C6H8O6"},{"Metabolite":"Deoxyguanosine","RT [min]":"7.04","m/z meas.":"268.10591","Molecular Formula":"C10H13N5O4"},{"Metabolite":"DL-2-aminooctanoic acid","RT [min]":"3.59","m/z meas.":"160.13352","Molecular Formula":"C8H17NO2"},{"Metabolite":"Gallic acid","RT [min]":"3.1","m/z meas.":"171.02354","Molecular Formula":"C7H6O5"},{"Metabolite":"Glucosamine 6-phosphate","RT [min]":"2.64","m/z meas.":"260.05348","Molecular Formula":"C6H14NO8P"},{"Metabolite":"Glycine","RT [min]":"3.88","m/z meas.":"76.0397","Molecular Formula":"C2H5NO2"},{"Metabolite":"Glycyl-L-leucine","RT [min]":"7.23","m/z meas.":"189.1238","Molecular Formula":"C8H16N2O3"},{"Metabolite":"Glycylproline","RT [min]":"3.71","m/z meas.":"173.0923","Molecular Formula":"C7H12N2O3"},{"Metabolite":"Guaiacol","RT [min]":"11.18","m/z meas.":"125.05972","Molecular Formula":"C7H8O2"},{"Metabolite":"Guanine","RT [min]":"3.88","m/z meas.":"152.05683","Molecular Formula":"C5H5N5O"},{"Metabolite":"Guanosine","RT [min]":"7.15","m/z meas.":"284.0995","Molecular Formula":"C10H13N5O5"},{"Metabolite":"Homocysteine","RT [min]":"7.24","m/z meas.":"136.03934","Molecular Formula":"C4H9NO2S"},{"Metabolite":"Hydroxykynurenine","RT [min]":"17.09","m/z meas.":"225.09145","Molecular Formula":"C10H12N2O4"},{"Metabolite":"Indole","RT [min]":"8.46","m/z meas.":"118.06495","Molecular Formula":"C8H7N"},{"Metabolite":"Indoleacrylic acid","RT [min]":"8.47","m/z meas.":"188.07091","Molecular Formula":"C11H9NO2"},{"Metabolite":"Isopropyl alcohol","RT [min]":"0.31","m/z meas.":"61.06508","Molecular Formula":"C3H8O"},{"Metabolite":"Isovalerylcarnitine","RT [min]":"8.86","m/z meas.":"246.17051","Molecular Formula":"C12H23NO4"},{"Metabolite":"L(-)-Nicotine pestanal","RT [min]":"4.47","m/z meas.":"163.12318","Molecular Formula":"C10H14N2"},{"Metabolite":"L-Arginine","RT [min]":"2.21","m/z meas.":"175.11919","Molecular Formula":"C6H14N4O2"},{"Metabolite":"L-Carnitine","RT [min]":"2.42","m/z meas.":"162.11273","Molecular Formula":"C7H15NO3"},{"Metabolite":"L-Glutamic acid","RT [min]":"2.39","m/z meas.":"148.06065","Molecular Formula":"C5H9NO4"},{"Metabolite":"L-Glutamine","RT [min]":"3.88","m/z meas.":"147.07678","Molecular Formula":"C5H10N2O3"},{"Metabolite":"L-Histidine","RT [min]":"2.21","m/z meas.":"156.07699","Molecular Formula":"C6H9N3O2"},{"Metabolite":"L-Lysine","RT [min]":"4.41","m/z meas.":"147.11308","Molecular Formula":"C6H14N2O2"},{"Metabolite":"L-Norleucine","RT [min]":"9.58","m/z meas.":"132.10196","Molecular Formula":"C6H13NO2"},{"Metabolite":"L-Proline","RT [min]":"3.73","m/z meas.":"116.0705","Molecular Formula":"C5H9NO2"},{"Metabolite":"L-Sorbose","RT [min]":"8.03","m/z meas.":"181.07221","Molecular Formula":"C6H12O6"},{"Metabolite":"L-Tryptophan","RT [min]":"8.47","m/z meas.":"205.09757","Molecular Formula":"C11H12N2O2"},{"Metabolite":"L-Valine","RT [min]":"2.98","m/z meas.":"118.08616","Molecular Formula":"C5H11NO2"},{"Metabolite":"m-Aminobenzoic acid","RT [min]":"2.66","m/z meas.":"138.05492","Molecular Formula":"C7H7NO2"},{"Metabolite":"m-Coumaric acid","RT [min]":"7.03","m/z meas.":"165.05477","Molecular Formula":"C9H8O3"},{"Metabolite":"Mannose 6-phosphate","RT [min]":"2.55","m/z meas.":"261.03767","Molecular Formula":"C6H13O9P"},{"Metabolite":"N-Acetyl-D-glucosamine","RT [min]":"2.72","m/z meas.":"222.09762","Molecular Formula":"C8H15NO6"},{"Metabolite":"N-Acetyl-L-alanine","RT [min]":"19.69","m/z meas.":"132.06565","Molecular Formula":"C5H9NO3"},{"Metabolite":"N-Acetylneuraminic acid","RT [min]":"2.65","m/z meas.":"332.0955","Molecular Formula":"C11H19NO9"},{"Metabolite":"N-Acetylputrescine","RT [min]":"3.04","m/z meas.":"131.11797","Molecular Formula":"C6H14N2O"},{"Metabolite":"N-Methylhydantoin","RT [min]":"3.85","m/z meas.":"115.05017","Molecular Formula":"C4H6N2O2"},{"Metabolite":"NADPH","RT [min]":"8.03","m/z meas.":"746.0991","Molecular Formula":"C21H30N7O17P3"},{"Metabolite":"Naproxen","RT [min]":"4.46","m/z meas.":"231.09804","Molecular Formula":"C14H14O3"},{"Metabolite":"Niacinamide","RT [min]":"4.48","m/z meas.":"123.05535","Molecular Formula":"C6H6N2O"},{"Metabolite":"o-Cresol","RT [min]":"13.44","m/z meas.":"109.06471","Molecular Formula":"C7H8O"},{"Metabolite":"o-Tyrosine","RT [min]":"7.04","m/z meas.":"182.0814","Molecular Formula":"C9H11NO3"},{"Metabolite":"Oenanthic ether","RT [min]":"16.55","m/z meas.":"159.13832","Molecular Formula":"C9H18O2"},{"Metabolite":"Pantothenic acid","RT [min]":"8.01","m/z meas.":"220.11859","Molecular Formula":"C9H17NO5"},{"Metabolite":"PC(16:0/16:0)","RT [min]":"7.58","m/z meas.":"734.5789","Molecular Formula":"C40H80NO8P"},{"Metabolite":"Perillic acid","RT [min]":"11.62","m/z meas.":"167.10677","Molecular Formula":"C10H14O2"},{"Metabolite":"Perillyl alcohol","RT [min]":"16.44","m/z meas.":"153.12766","Molecular Formula":"C10H16O"},{"Metabolite":"Phenol","RT [min]":"7.03","m/z meas.":"95.04945","Molecular Formula":"C6H6O"},{"Metabolite":"Phenylacetaldehyde","RT [min]":"10.23","m/z meas.":"121.06469","Molecular Formula":"C8H8O"},{"Metabolite":"Phenylacetic acid","RT [min]":"13.47","m/z meas.":"137.05979","Molecular Formula":"C8H8O2"},{"Metabolite":"Phosphoric acid","RT [min]":"2.42","m/z meas.":"98.98415","Molecular Formula":"H3O4P"},{"Metabolite":"Phthalic acid","RT [min]":"3.87","m/z meas.":"167.03406","Molecular Formula":"C8H6O4"},{"Metabolite":"Picolinic acid","RT [min]":"4.43","m/z meas.":"124.03925","Molecular Formula":"C6H5NO2"},{"Metabolite":"Pipecolic acid","RT [min]":"3.8","m/z meas.":"130.08627","Molecular Formula":"C6H11NO2"},{"Metabolite":"Pyridine","RT [min]":"2.78","m/z meas.":"80.04983","Molecular Formula":"C5H5N"},{"Metabolite":"Pyridoxal","RT [min]":"2.68","m/z meas.":"168.0658","Molecular Formula":"C8H9NO3"},{"Metabolite":"Pyridoxamine","RT [min]":"7.03","m/z meas.":"169.09742","Molecular Formula":"C8H12N2O2"},{"Metabolite":"Pyroglutamic acid","RT [min]":"7.04","m/z meas.":"130.04987","Molecular Formula":"C5H7NO3"},{"Metabolite":"Sphinganine","RT [min]":"13.37","m/z meas.":"302.30581","Molecular Formula":"C18H39NO2"},{"Metabolite":"Succinylacetone","RT [min]":"12.13","m/z meas.":"159.0654","Molecular Formula":"C7H10O4"},{"Metabolite":"Tartaric acid","RT [min]":"4.5","m/z meas.":"151.02524","Molecular Formula":"C4H6O6"},{"Metabolite":"Threonic acid","RT [min]":"7.18","m/z meas.":"137.04573","Molecular Formula":"C4H8O5"},{"Metabolite":"Thymine","RT [min]":"7.27","m/z meas.":"127.05024","Molecular Formula":"C5H6N2O2"},{"Metabolite":"Tiglic acid","RT [min]":"2.98","m/z meas.":"101.05963","Molecular Formula":"C5H8O2"},{"Metabolite":"Traumatic acid","RT [min]":"11.8","m/z meas.":"229.14149","Molecular Formula":"C12H20O4"},{"Metabolite":"Trehalose","RT [min]":"2.62","m/z meas.":"381.07964","Molecular Formula":"C12H22O11"},{"Metabolite":"Trimethylamine","RT [min]":"2.23","m/z meas.":"60.08106","Molecular Formula":"C3H9N"},{"Metabolite":"Tryptamine","RT [min]":"12.31","m/z meas.":"161.09925","Molecular Formula":"C10H12N2"},{"Metabolite":"Uracil","RT [min]":"7.02","m/z meas.":"113.03471","Molecular Formula":"C4H4N2O2"},{"Metabolite":"Urea","RT [min]":"2.36","m/z meas.":"61.03991","Molecular Formula":"CH4N2O"},{"Metabolite":"Ureidopropionic acid","RT [min]":"8.69","m/z meas.":"133.06082","Molecular Formula":"C4H8N2O3"},{"Metabolite":"Uric acid","RT [min]":"4.49","m/z meas.":"169.03563","Molecular Formula":"C5H4N4O3"},{"Metabolite":"Uridine","RT [min]":"15.87","m/z meas.":"245.07878","Molecular Formula":"C9H12N2O6"},{"Metabolite":"Uridine 5'-monophosphate","RT [min]":"3.88","m/z meas.":"325.04343","Molecular Formula":"C9H13N2O9P"}]
}

}