{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001053","ANALYSIS_ID":"AN001722","VERSION":"1","CREATED_ON":"September 17, 2018, 2:29 pm"},

"PROJECT":{"PROJECT_TITLE":"Skin and Blubber Metabolomics","PROJECT_TYPE":"Multi-institutional Metabolomics","PROJECT_SUMMARY":"The common bottlenose dolphin (Tursiops truncatus) is carnivorous cetacean thriving in marine environment are one of the most common apex predators found in coastal and estuarine ecosystems. Although recent studies have focused on capturing the circulating metabolomes of these organisms, with respect to pollutants and exposures of the marine environment, the skin and blubber are important protective organs that have not been probed. Using 1HNMR based untargeted metabolomics we quantified 51 metabolites belonging to 74 different metabolic pathways in the skin and blubber of bottle nose dolphins (n=5) samples collected in 2017 from the coast of Mexico. Results indicate that the skin and blubber metabolism are quantitatively different. These metabolite abundances could help discriminate the tissue-types using supervised and unsupervised PCA and PLSDA analysis. Heat maps and random forest analysis point to unique metabolites that are important classifiers of the tissue-type. The altered metabolic patterns, mainly linking fatty acid metabolism and ketogenic amino acids, seem to constitute a characteristic of blubber, while the skin showed diverse metabolites involved in gluceoneogenic pathways. 1H NMR spectra allowed the identification of metabolites associated with these organ types, such as pyruvic acid, arginine, ornithine, 2-hydroxybutyric acid, 3-hydroxyisobutyric acid, and acetic acid, as discriminatory and classifying metabolites. These results would lead to further understanding of dolphin skin and blubber metabolism for better efforts in their conservation as well as a measure of marine pollution and ecotoxicology.","INSTITUTE":"Wake Forest Baptist Medical Center","DEPARTMENT":"Department of Internal Medicine","LAST_NAME":"Misra","FIRST_NAME":"Biswapriya","ADDRESS":"Medical Center Boulevard NRC Building, G#43, Medical Center Boulevard, Winston Salem, NC, 27157, USA","EMAIL":"bbmisraccb@gmail.com","PHONE":"3522156040","FUNDING_SOURCE":"NA","PROJECT_COMMENTS":"NA","PUBLICATIONS":"In process","CONTRIBUTORS":"Biswapriya B. Misra, Ixchel Mariel Ruiz Hernandez, Gloria Ivonne Hernández Bolio, Emanuel Hernandez, Colli Dula Reyna Cristina"},

"STUDY":{"STUDY_TITLE":"1H-NMR Analysis of Skin and Blubber of Nose Dolphin Metabolome Reveal the Functional Metabolomic Dichotomy of The Organs","STUDY_TYPE":"Dolphin Skin and Blubber","STUDY_SUMMARY":"The common bottlenose dolphin (Tursiops truncatus) is carnivorous cetacean thriving in marine environment are one of the most common apex predators found in coastal and estuarine ecosystems. Although recent studies have focused on capturing the circulating metabolomes of these organisms, with respect to pollutants and exposures of the marine environment, the skin and blubber are important protective organs that have not been probed. Using 1HNMR based untargeted metabolomics we quantified 51 metabolites belonging to 74 different metabolic pathways in the skin and blubber of bottle nose dolphins (n=5) samples collected in 2017 from the coast of Mexico. Results indicate that the skin and blubber metabolism are quantitatively different. These metabolite abundances could help discriminate the tissue-types using supervised and unsupervised PCA and PLSDA analysis. Heat maps and random forest analysis point to unique metabolites that are important classifiers of the tissue-type. The altered metabolic patterns, mainly linking fatty acid metabolism and ketogenic amino acids, seem to constitute a characteristic of blubber, while the skin showed diverse metabolites involved in gluceoneogenic pathways. 1H NMR spectra allowed the identification of metabolites associated with these organ types, such as pyruvic acid, arginine, ornithine, 2-hydroxybutyric acid, 3-hydroxyisobutyric acid, and acetic acid, as discriminatory and classifying metabolites. These results would lead to further understanding of dolphin skin and blubber metabolism for better efforts in their conservation as well as a measure of marine pollution and ecotoxicology.","INSTITUTE":"Wake Forest Baptist Medical Center","DEPARTMENT":"Department of Internal Medicine","LAST_NAME":"Misra","FIRST_NAME":"Biswapriya","ADDRESS":"Medical Center Boulevard NRC Building, G#43, Medical Center Boulevard, Winston Salem, NC, 27157, USA","EMAIL":"bbmisraccb@gmail.com","PHONE":"3522156040","NUM_GROUPS":"2","TOTAL_SUBJECTS":"4","NUM_MALES":"3","NUM_FEMALES":"1","STUDY_COMMENTS":"NA","PUBLICATIONS":"In process"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Tursiops truncatus","TAXONOMY_ID":"9739","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"G7_1",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G7_2",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G7_3",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G10_1",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G10_2",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G10_3",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G14_1",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G14_2",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G14_3",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G15_1",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G15_2",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"G15_3",
"Factors":{"Tissue":"Blubber"}
},
{
"Subject ID":"-",
"Sample ID":"P7_1",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P7_2",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P7_3",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P10_1",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P10_2",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P10_3",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P14_1",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P14_2",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P14_3",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P15_1",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P15_2",
"Factors":{"Tissue":"Skin"}
},
{
"Subject ID":"-",
"Sample ID":"P15_3",
"Factors":{"Tissue":"Skin"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Environmental samples.","SAMPLE_TYPE":"Skin and Blubber","COLLECTION_METHOD":"NA","COLLECTION_TUBE_TEMP":"4 C"},

"TREATMENT":{"TREATMENT_SUMMARY":"None."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"A portion (about 20 mg) of each tissue extract was dissolved in 500 ml of phosphate buffer (pH = 7.0) and then 500 ml of deuterium oxide containing 0.05 % v/v trimethylsilane was added."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"-","INSTRUMENT_NAME":"-","COLUMN_NAME":"-"},

"ANALYSIS":{"DATA_FORMAT":".fid","ANALYSIS_TYPE":"NMR"},

"NM":{"INSTRUMENT_NAME":"Varian 600 MHz AR Premium Compact","INSTRUMENT_TYPE":"FT-NMR","NMR_EXPERIMENT_TYPE":"1D-1H","SPECTROMETER_FREQUENCY":"600 MHz","NMR_PROBE":"OneProbe","NMR_SOLVENT":"D2O","NMR_TUBE_SIZE":"5 mm","SHIMMING_METHOD":"Gradient shimming","PULSE_SEQUENCE":"PRESAT","WATER_SUPPRESSION":"Yes, satmode","PULSE_WIDTH":"5.90 (90°)","POWER_LEVEL":"63","RECEIVER_GAIN":"20","PRESATURATION_POWER_LEVEL":"20","CHEMICAL_SHIFT_REF_CPD":"0 ppm (TSP)","TEMPERATURE":"25","NUMBER_OF_SCANS":"128","ACQUISITION_TIME":"3","RELAXATION_DELAY":"2","SPECTRAL_WIDTH":"9615.4","NUM_DATA_POINTS_ACQUIRED":"64000","REAL_DATA_POINTS":"57692","CHEMICAL_SHIFT_REF_STD":"TSP"},

"NMR_METABOLITE_DATA":{
"Units":"Relative abundance",

"Data":[{"Metabolite":"Succinate","G7_1":"318","G7_2":"246.2","G7_3":"229","G10_2":"12.5","G10_3":"4.6","G14_1":"5.8","G14_2":"0","G14_3":"11","G15_1":"0","G15_2":"3.6","G15_3":"1.7","P7_1":"1.8","P7_2":"1.7","P7_3":"4.5","P10_2":"0","P10_3":"4.2","P14_1":"30.8","P14_2":"5.7","P14_3":"10.4","P15_1":"0","P15_2":"0","P15_3":"0"},{"Metabolite":"Acetic acid","G7_1":"3483.3","G7_2":"2619.3","G7_3":"2058.4","G10_2":"123.6","G10_3":"202.9","G14_1":"41.1","G14_2":"11.7","G14_3":"89.9","G15_1":"103.6","G15_2":"37.4","G15_3":"0","P7_1":"0","P7_2":"20.6","P7_3":"1055","P10_2":"233.3","P10_3":"0","P14_1":"38","P14_2":"0.1","P14_3":"17.8","P15_1":"131.2","P15_2":"109.5","P15_3":"109.5"},{"Metabolite":"Xanthine","G7_1":"733.8","G7_2":"598","G7_3":"994.6","G10_2":"0","G10_3":"5.1","G14_1":"70.8","G14_2":"32.3","G14_3":"0","G15_1":"0.8","G15_2":"12.4","G15_3":"25.9","P7_1":"0","P7_2":"1.9","P7_3":"383.3","P10_2":"3.3","P10_3":"24.6","P14_1":"143.9","P14_2":"33.9","P14_3":"0","P15_1":"5.9","P15_2":"0","P15_3":"0"},{"Metabolite":"Propylene glycol","G7_1":"2.1","G7_2":"0","G7_3":"2.6","G10_2":"1.1","G10_3":"0","G14_1":"0","G14_2":"0","G14_3":"0","G15_1":"0","G15_2":"1.1","G15_3":"0","P7_1":"0","P7_2":"0","P7_3":"0","P10_2":"0.1","P10_3":"0","P14_1":"0.9","P14_2":"0.8","P14_3":"0","P15_1":"0","P15_2":"0","P15_3":"0"},{"Metabolite":"2-Hydroxyisovalerate","G7_1":"38.4","G7_2":"87.4","G7_3":"42.7","G10_2":"20.3","G10_3":"1.4","G14_1":"0","G14_2":"0","G14_3":"10.7","G15_1":"30.2","G15_2":"0.1","G15_3":"0","P7_1":"0","P7_2":"0.3","P7_3":"17.6","P10_2":"9.8","P10_3":"0","P14_1":"6.5","P14_2":"2.6","P14_3":"3.8","P15_1":"18.2","P15_2":"5.5","P15_3":"5.5"},{"Metabolite":"Fructose","G7_1":"0","G7_2":"0","G7_3":"0","G10_2":"9.4","G10_3":"0","G14_1":"22.7","G14_2":"0","G14_3":"0","G15_1":"55.2","G15_2":"461.4","G15_3":"626.6","P7_1":"0","P7_2":"0","P7_3":"31.8","P10_2":"0","P10_3":"0","P14_1":"0","P14_2":"24.6","P14_3":"84.4","P15_1":"121.6","P15_2":"77.3","P15_3":"77.3"},{"Metabolite":"2-Hydroxybutyric acid","G7_1":"69.5","G7_2":"125.6","G7_3":"67.9","G10_2":"305.6","G10_3":"403.6","G14_1":"48.9","G14_2":"0","G14_3":"16","G15_1":"238.6","G15_2":"277.8","G15_3":"261.4","P7_1":"51.5","P7_2":"0","P7_3":"0","P10_2":"138.8","P10_3":"290.8","P14_1":"17","P14_2":"0","P14_3":"48.7","P15_1":"35.9","P15_2":"0","P15_3":"0"},{"Metabolite":"Formate","G7_1":"200.2","G7_2":"154.6","G7_3":"128.8","G10_2":"74.6","G10_3":"127.8","G14_1":"1.8","G14_2":"2.8","G14_3":"10.1","G15_1":"52.3","G15_2":"17.9","G15_3":"3.4","P7_1":"20.2","P7_2":"2","P7_3":"34.6","P10_2":"65.5","P10_3":"45.3","P14_1":"7.3","P14_2":"0.9","P14_3":"1.7","P15_1":"33.4","P15_2":"41","P15_3":"41"},{"Metabolite":"Hypoxanthine","G7_1":"0.7","G7_2":"0.5","G7_3":"3.8","G10_2":"1.8","G10_3":"1.9","G14_1":"0.2","G14_2":"1.5","G14_3":"0.6","G15_1":"4.8","G15_2":"6.5","G15_3":"5.9","P7_1":"1","P7_2":"0.2","P7_3":"1.4","P10_2":"0.4","P10_3":"0.6","P14_1":"0.7","P14_2":"0.3","P14_3":"0.3","P15_1":"3.2","P15_2":"2.2","P15_3":"2.2"},{"Metabolite":"3-Hydroxyisovaleric acid","G7_1":"11.8","G7_2":"0","G7_3":"9.4","G10_2":"3.6","G10_3":"0","G14_1":"1","G14_2":"2.5","G14_3":"3.6","G15_1":"4.9","G15_2":"30.1","G15_3":"23.1","P7_1":"0","P7_2":"0","P7_3":"30.6","P10_2":"0","P10_3":"0","P14_1":"4.2","P14_2":"1.4","P14_3":"0","P15_1":"0.2","P15_2":"0","P15_3":"0"},{"Metabolite":"L-Proline","G7_1":"0","G7_2":"0","G7_3":"0","G10_2":"180.4","G10_3":"0","G14_1":"90.6","G14_2":"254.9","G14_3":"120.1","G15_1":"112","G15_2":"0","G15_3":"315.8","P7_1":"0","P7_2":"43.7","P7_3":"0","P10_2":"101","P10_3":"177.2","P14_1":"0","P14_2":"114.3","P14_3":"0","P15_1":"0","P15_2":"0","P15_3":"0"},{"Metabolite":"Isobutyric acid","G7_1":"406.1","G7_2":"300.4","G7_3":"231.1","G10_2":"122.4","G10_3":"105.6","G14_1":"110.3","G14_2":"237.5","G14_3":"198.8","G15_1":"360.6","G15_2":"499.8","G15_3":"511.1","P7_1":"128","P7_2":"10.9","P7_3":"203.6","P10_2":"61.4","P10_3":"99.9","P14_1":"109.8","P14_2":"116.1","P14_3":"119.1","P15_1":"264.8","P15_2":"207.9","P15_3":"207.9"},{"Metabolite":"L-Leucine","G7_1":"214.5","G7_2":"154","G7_3":"107.7","G10_2":"202.9","G10_3":"188.7","G14_1":"132.8","G14_2":"324.4","G14_3":"230.6","G15_1":"486.4","G15_2":"745.9","G15_3":"657.2","P7_1":"140.5","P7_2":"22.3","P7_3":"114","P10_2":"81.3","P10_3":"172.2","P14_1":"178.2","P14_2":"157.9","P14_3":"173.3","P15_1":"235.1","P15_2":"333.9","P15_3":"333.9"},{"Metabolite":"Glycine","G7_1":"317.5","G7_2":"299.2","G7_3":"243.3","G10_2":"206.1","G10_3":"306.4","G14_1":"117.6","G14_2":"448","G14_3":"314.9","G15_1":"439.5","G15_2":"306","G15_3":"269.1","P7_1":"29.3","P7_2":"81.6","P7_3":"318.2","P10_2":"234.6","P10_3":"47.8","P14_1":"164.1","P14_2":"25.7","P14_3":"119.7","P15_1":"408.1","P15_2":"154.3","P15_3":"154.3"},{"Metabolite":"Valine","G7_1":"345.5","G7_2":"316.2","G7_3":"198.2","G10_2":"82.5","G10_3":"140.8","G14_1":"100.9","G14_2":"192.1","G14_3":"145.9","G15_1":"413.7","G15_2":"322.6","G15_3":"246.3","P7_1":"128.6","P7_2":"11.8","P7_3":"221.7","P10_2":"46.4","P10_3":"75.8","P14_1":"142.9","P14_2":"133.7","P14_3":"116.2","P15_1":"205.5","P15_2":"189.1","P15_3":"189.1"},{"Metabolite":"D-Glucose","G7_1":"46.8","G7_2":"0","G7_3":"451.8","G10_2":"0","G10_3":"6.2","G14_1":"0","G14_2":"0","G14_3":"0","G15_1":"21","G15_2":"0","G15_3":"0","P7_1":"0","P7_2":"0","P7_3":"0","P10_2":"0","P10_3":"0","P14_1":"0","P14_2":"0","P14_3":"223.9","P15_1":"45.4","P15_2":"0","P15_3":"0"},{"Metabolite":"Isoleucine","G7_1":"94.6","G7_2":"109.6","G7_3":"50.4","G10_2":"402.8","G10_3":"391.7","G14_1":"172.3","G14_2":"401.9","G14_3":"307.7","G15_1":"888.9","G15_2":"1341.6","G15_3":"1294.9","P7_1":"379.8","P7_2":"28.5","P7_3":"551.5","P10_2":"192.1","P10_3":"284.2","P14_1":"164","P14_2":"158.8","P14_3":"205.2","P15_1":"601.5","P15_2":"422.8","P15_3":"422.8"},{"Metabolite":"L-Alanine","G7_1":"236.6","G7_2":"196.2","G7_3":"119.9","G10_2":"199.7","G10_3":"221.8","G14_1":"73.6","G14_2":"174","G14_3":"148.4","G15_1":"174","G15_2":"273","G15_3":"251.4","P7_1":"47.8","P7_2":"21.6","P7_3":"146.3","P10_2":"163.9","P10_3":"222.5","P14_1":"101.4","P14_2":"71.5","P14_3":"65.2","P15_1":"173.3","P15_2":"136.5","P15_3":"136.5"},{"Metabolite":"Acetone","G7_1":"58.8","G7_2":"524.6","G7_3":"86.8","G10_2":"33","G10_3":"100.9","G14_1":"6.7","G14_2":"1.9","G14_3":"5.2","G15_1":"9","G15_2":"1.1","G15_3":"5.3","P7_1":"63.8","P7_2":"5.2","P7_3":"228.8","P10_2":"41.8","P10_3":"61.8","P14_1":"33","P14_2":"0.8","P14_3":"32.1","P15_1":"0","P15_2":"0","P15_3":"0"},{"Metabolite":"L-Lactic 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"Metabolites":[{"metabolite_name":"Succinate"},{"metabolite_name":"Acetic acid"},{"metabolite_name":"Xanthine"},{"metabolite_name":"Propylene glycol"},{"metabolite_name":"2-Hydroxyisovalerate"},{"metabolite_name":"Fructose"},{"metabolite_name":"2-Hydroxybutyric acid"},{"metabolite_name":"Formate"},{"metabolite_name":"Hypoxanthine"},{"metabolite_name":"3-Hydroxyisovaleric acid"},{"metabolite_name":"L-Proline"},{"metabolite_name":"Isobutyric acid"},{"metabolite_name":"L-Leucine"},{"metabolite_name":"Glycine"},{"metabolite_name":"Valine"},{"metabolite_name":"D-Glucose"},{"metabolite_name":"Isoleucine"},{"metabolite_name":"L-Alanine"},{"metabolite_name":"Acetone"},{"metabolite_name":"L-Lactic acid"},{"metabolite_name":"L-Glutamic acid"},{"metabolite_name":"Glycerol"},{"metabolite_name":"L-Lysine"},{"metabolite_name":"Tyrosine"},{"metabolite_name":"Creatine"},{"metabolite_name":"3-Hydroxybutyric acid"},{"metabolite_name":"Creatinine"},{"metabolite_name":"L-Phenylalanine"},{"metabolite_name":"L-Threonine"},{"metabolite_name":"Malonate"},{"metabolite_name":"Dimethylamine"},{"metabolite_name":"Ethanol"},{"metabolite_name":"Isopropyl alcohol"},{"metabolite_name":"Urea"},{"metabolite_name":"Methionine"},{"metabolite_name":"Myo-inositol"},{"metabolite_name":"L-Histidine"},{"metabolite_name":"Methanol"},{"metabolite_name":"Aspartate"},{"metabolite_name":"L-Arginine"},{"metabolite_name":"Dimethyl sulfone"},{"metabolite_name":"3-Hydroxyisobutyrate"},{"metabolite_name":"Citric acid"},{"metabolite_name":"Betaine"},{"metabolite_name":"Choline"},{"metabolite_name":"L-Ornithine"},{"metabolite_name":"L-Glutamine"},{"metabolite_name":"Pyruvic acid"},{"metabolite_name":"Pyroglutamic acid"},{"metabolite_name":"Acetoacetate"},{"metabolite_name":"Carnitine"}]
}

}