{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002064","ANALYSIS_ID":"AN003363","VERSION":"1","CREATED_ON":"January 19, 2022, 8:10 am"},

"PROJECT":{"PROJECT_TITLE":"BIOIMPACT","PROJECT_TYPE":"NMR-based metabolomics","PROJECT_SUMMARY":"Platinum (Pt(II)) drugs, e.g. cisplatin (cDDP), are some of the most used chemotherapeutic agents, yet tumor acquired resistance and high toxicity are still current drawbacks. Palladium (Pd(II))-complexes are alternatives due to similar metal coordination and promising cytotoxic properties. Metabolomics can measure the metabolic response of drug-exposed tissues, unveiling insight into drug mechanisms and new markers of drug efficacy/toxicity. The present 1H NMR metabolomics study aims to characterize the in vivo response of the impact of a Pd(II)-complex with polyamine spermine (Pd2Spm), compared to cDDP, on the metabolism of several organs from healthy mice.","INSTITUTE":"University of Aveiro","DEPARTMENT":"Department of Chemistry and CICECO-Aveiro Institute of Materials","LABORATORY":"Metabolomics from Ana M. Gil","LAST_NAME":"Carneiro","FIRST_NAME":"Tatiana J.","ADDRESS":"Campus Universitário de Santiago, Aveiro, Aveiro, 3810-193, Portugal","EMAIL":"tatiana.joao@ua.pt","PHONE":"+351926369478","FUNDING_SOURCE":"This research was developed within the scope of the CICECO—Aveiro Institute of Materials, with references UIDB/50011/2020 and UIDP/50011/2020, financed by national funds through the Por-tuguese Foundation for Science and Technology (FCT/MEC) and when appropriate co-financed by European Regional Development Fund (FEDER) under the PT2020 Partnership Agreement. This work was also funded by the FCT through LAQV/REQUIMTE FCT UIDB/50006/2020 (C.D.), UIDB/00070/2020 (A.L.M.B.d.C and M.P.M.M.), POCI-01-0145-FEDER-0016786, and Cen-tro-01-0145-FEDER-029956 (co-financed by COMPETE 2020, Portugal 2020 and European Com-munity through FEDER). We also acknowledge the Portuguese National NMR Network (PTNMR), supported by FCT funds as the NMR spectrometer used is part of PTNMR and partially supported by Infrastructure Project Nº 022161 (co-financed by FEDER through COMPETE 2020, POCI and PORL, and the FCT through PIDDAC). M.V. thanks the FCT and the PhD Program in Medicines and Pharmaceutical Innovation (i3DU) for his PhD grant PD/BD/135460/2017 and T.J.C. thanks FCT for her PhD grant SFRH/BD/145920/2019; both grants were funded by the European Social Fund of the European Union and national funds FCT/MCTES."},

"STUDY":{"STUDY_TITLE":"Metabolic impact of anticancer drugs Pd2Spermine and Cispla-tin on the brain of healthy mice","STUDY_SUMMARY":"Platinum (Pt(II)) drugs, e.g. cisplatin (cDDP), are some of the most used chemotherapeutic agents, yet tumor acquired resistance and high toxicity are still current drawbacks. Palladium (Pd(II))-complexes are alternatives due to similar metal coordination and promising cytotoxic properties. Metabolomics can measure the metabolic response of drug-exposed tissues, unveiling insight into drug mechanisms and new markers of drug efficacy/toxicity. The present 1H NMR metabolomics study aims to characterize the in vivo response of the impact of a Pd(II)-complex with polyamine spermine (Pd2Spm), compared to cDDP, on polar metabolism of brain from healthy mice at 1, 12 and 48 h post-injection times.","INSTITUTE":"University of Aveiro","DEPARTMENT":"Department of Chemistry and CICECO-Aveiro Institute of Materials","LABORATORY":"Metabolomics from Ana M. Gil","LAST_NAME":"Carneiro","FIRST_NAME":"Tatiana João","ADDRESS":"Campus Universitário de Santiago, Aveiro, Aveiro, 3810-193, Portugal","EMAIL":"tatiana.joao@ua.pt","NUM_GROUPS":"9","TOTAL_SUBJECTS":"45","NUM_FEMALES":"45","STUDY_TYPE":"NMR-based metabolomics","PHONE":"+351926369478"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090","GENOTYPE_STRAIN":"BALB/cByJ","AGE_OR_AGE_RANGE":"6-weeks","WEIGHT_OR_WEIGHT_RANGE":"20.1 g","GENDER":"Female","ANIMAL_ANIMAL_SUPPLIER":"Charles River Laboratories (France)","ANIMAL_HOUSING":"ICBAS-UP Rodent Animal House Facility (Porto, Portugal)","ANIMAL_LIGHT_CYCLE":"12h light/dark cycles (7.00 AM lights on)","ANIMAL_FEED":"ad libitum","ANIMAL_WATER":"ad libitum","ANIMAL_INCLUSION_CRITERIA":"Healthy animails","SPECIES_GROUP":"BALB/cByJ"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A2_1_1_2",
"Factors":{"Treatment_group":"Control_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A2_1_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A2_2_1_2",
"Factors":{"Treatment_group":"Control_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A2_2_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A2_3_1_2",
"Factors":{"Treatment_group":"Control_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A2_3_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A2_4_1_2",
"Factors":{"Treatment_group":"Control_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A2_4_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A2_5_1_2",
"Factors":{"Treatment_group":"Control_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A2_5_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A4_1b_1_2",
"Factors":{"Treatment_group":"Control_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A4_1b_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A4_2b_1_2",
"Factors":{"Treatment_group":"Control_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A4_2b_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A4_3_1_2",
"Factors":{"Treatment_group":"Control_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A4_3_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A4_4_1_2",
"Factors":{"Treatment_group":"Control_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A4_4_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A4_5b_1_2",
"Factors":{"Treatment_group":"Control_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A4_5b_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A6_1_1_2",
"Factors":{"Treatment_group":"Control_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A6_1_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A6_2_1_2",
"Factors":{"Treatment_group":"Control_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A6_2_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A6_3_1_2",
"Factors":{"Treatment_group":"Control_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A6_3_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_A6_4b_1_2",
"Factors":{"Treatment_group":"Control_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_A6_4b_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B2_1_1_2",
"Factors":{"Treatment_group":"Cisplatin_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B2_1_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B2_2b_1_2",
"Factors":{"Treatment_group":"Cisplatin_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B2_2b_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B2_3_1_2",
"Factors":{"Treatment_group":"Cisplatin_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B2_3_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B2_4_1_2",
"Factors":{"Treatment_group":"Cisplatin_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B2_4_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B2_5_1_2",
"Factors":{"Treatment_group":"Cisplatin_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B2_5_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B4_1_1_2",
"Factors":{"Treatment_group":"Cisplatin_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B4_1_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B4_2_1_2",
"Factors":{"Treatment_group":"Cisplatin_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B4_2_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B4_3_1_2",
"Factors":{"Treatment_group":"Cisplatin_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B4_3_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B4_4_1_2",
"Factors":{"Treatment_group":"Cisplatin_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B4_4_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B4_5_1_2",
"Factors":{"Treatment_group":"Cisplatin_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B4_5_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B6_1_1_2",
"Factors":{"Treatment_group":"Cisplatin_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B6_1_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B6_2_1_2",
"Factors":{"Treatment_group":"Cisplatin_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B6_2_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B6_3_1_2",
"Factors":{"Treatment_group":"Cisplatin_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B6_3_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B6_4_1_2",
"Factors":{"Treatment_group":"Cisplatin_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B6_4_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_B6_5_1_2",
"Factors":{"Treatment_group":"Cisplatin_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_B6_5_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C2_1b_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C2_1b_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C2_2b_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C2_2b_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C2_3_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C2_3_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C2_4_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C2_4_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C2_5_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_1h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C2_5_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C4_1_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C4_1_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C4_2_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C4_2_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C4_3_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C4_3_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C4_4_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C4_4_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C4_5_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_12h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C4_5_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C6_1_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C6_1_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C6_2_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C6_2_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C6_3_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C6_3_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C6_4_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C6_4_1_2"}
},
{
"Subject ID":"-",
"Sample ID":"healthy_B_EA_C6_5_1_2",
"Factors":{"Treatment_group":"Pd2Spermine_48h"},
"Additional sample data":{"RAW_FILE_NAME":"healthy_B_EA_C6_5_1_2"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"After the respective post-injection time, the mice were sacrificed with pentobarbital injection and the brain was excised, snap-frozen and stored at -80 ºC.","SAMPLE_TYPE":"Brain","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Fifteen animals per group were injected with single doses of cisplatin (3.5 mg/kg b.w.), Pd2Spermine (3.0 mg/kg b.w.) and phosphate-buffered saline solution as controls (200 uL). Five animals of each group were sacrificed at 1, 12 and 48 h post-injection times.","TREATMENT_ROUTE":"Intraperitoneal injection","TREATMENT_DOSEVOLUME":"200 uL","TREATMENT_VEHICLE":"PBS (phosphate-buffered saline solution)"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The frontal cortex of each mice brain was mechanically grounded in liquid nitrogen and samples were extracted using the biphasic methanol/ chloroform/ water (2:2:1) method. Aqueous phase was recovered and dried. Previously to NMR acquisition, aqueous extracts were suspended in 650 µL of 100 mM sodium phosphate buffer (pH 7.4, in D2O containing 0.25% 3-(trimethylsilyl)-propionic-2,2,3,3-d4 acid (TSP) for chemical shift referencing). Samples were then homogenized and transferred into 5mm NMR tubes.","PROCESSING_STORAGE_CONDITIONS":"-80℃","EXTRACTION_METHOD":"Biphasic method (methanol/ chloroform/ water)","EXTRACT_STORAGE":"-80℃"},

"ANALYSIS":{"ANALYSIS_TYPE":"NMR","LABORATORY_NAME":"Metabolomics Ana M. Gil","SOFTWARE_VERSION":"Topspin 3.2","ACQUISITION_DATE":"December 2020"},

"NM":{"INSTRUMENT_NAME":"Avance III TM HD 500MHz","INSTRUMENT_TYPE":"FT-NMR","NMR_EXPERIMENT_TYPE":"1D-1H","FIELD_FREQUENCY_LOCK":"Deuterium","SPECTROMETER_FREQUENCY":"500MHz","NMR_PROBE":"TXI","NMR_SOLVENT":"D2O","NMR_TUBE_SIZE":"5mm","SHIMMING_METHOD":"Topshim","RECEIVER_GAIN":"203","TEMPERATURE":"298K","NUMBER_OF_SCANS":"512","ACQUISITION_TIME":"2.34s","RELAXATION_DELAY":"2s","SPECTRAL_WIDTH":"7002.801","ZERO_FILLING":"64k","BASELINE_CORRECTION_METHOD":"Manual","CHEMICAL_SHIFT_REF_STD":"TSP (3-(trimethylsilyl)-propionic-2,2,3,3-d4 acid)","NMR_RESULTS_FILE":"matrix_bioimpact_healthy_EA_brain.txt UNITS:ppm"}

}