{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002267","ANALYSIS_ID":"AN003704","VERSION":"1","CREATED_ON":"August 25, 2022, 3:09 pm"},

"PROJECT":{"PROJECT_TITLE":"Evaluation of the effects of chitosan films as a replacement for conventional sulphur dioxide treatment of white wines","PROJECT_TYPE":"1H-NMR metabolomics","PROJECT_SUMMARY":"In this study, 1H-NMR metabolomics was used to evaluate the effects of using chitosan-genipin (Ch-Ge) films as replacement of sulfur dioxide (SO2) in white wines preservation, to circumvent adverse health consequences caused by SO2 intake, on the final compositional profile of white wines. To do so, differently sized Ch-Ge films (25 and 100 cm2) were tested, as well as SO2-tretment and untreated wines. The obtained data added important knowledge on the potential use of Ch-Ge films, particularly those of higher surface areas, as replacements for the use of SO2 in wine conservation, based on the changes noted in metabolite composition and their putative explanations in terms of wine chemical and biochemical characteristics.","INSTITUTE":"University of Aveiro","DEPARTMENT":"CICECO – Aveiro Institute of Materials, Department of Chemistry","LABORATORY":"Metabolomics group","LAST_NAME":"Gil","FIRST_NAME":"Ana M.","ADDRESS":"Campus Universitário de Santiago, Aveiro, Aveiro, 3810-193, Portugal","EMAIL":"agil@ua.pt","PHONE":"00351234370707","FUNDING_SOURCE":"The authors acknowledge the CICECO-Aveiro Institute of Materials project, UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, and LAQV-REQUIMTE (UIDB/50006/2020), financed by national funds through the FCT/MEC (PIDDAC), and the financial support of Projects QREN – SI I&DT Co-Promoção WineSulFree (No. 3462) and FCT – WineSulFree (PTDC/AGR-ALI/101251/2008). 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). This work was also funded by national funds (OE), through FCT - Fundação para a Ciência e a Tecnologia, I.P., in the scope of the framework contract foreseen in the numbers 4, 5 and 6 of the article 23, of the Decree-Law 57/2016, of August 29, changed by Law 57/2017, of July 19."},

"STUDY":{"STUDY_TITLE":"Evaluation of the effects of chitosan films as a replacement for conventional sulphur dioxide treatment of white wines","STUDY_TYPE":"1H-NMR metabolomics","STUDY_SUMMARY":"In this study, 1H-NMR metabolomics was used to evaluate the effects of using chitosan-genipin (Ch-Ge) films as replacement of sulfur dioxide (SO2) in white wines preservation, to circumvent adverse health consequences caused by SO2 intake, on the final compositional profile of white wines. To do so, differently sized Ch-Ge films (25 and 100 cm2) were tested, as well as SO2-tretment and untreated wines. The obtained data added important knowledge on the potential use of Ch-Ge films, particularly those of higher surface areas, as replacements for the use of SO2 in wine conservation, based on the changes noted in metabolite composition and their putative explanations in terms of wine chemical and biochemical characteristics.","INSTITUTE":"University of Aveiro","DEPARTMENT":"CICECO – Aveiro Institute of Materials, Department of Chemistry","LABORATORY":"Metabolomics group","LAST_NAME":"Rodrigues","FIRST_NAME":"Joao E.","ADDRESS":"Departamento de Química, Universidade de Aveiro, Campus de Santiago","EMAIL":"joao.e.a.rodrigues@gmail.com","PHONE":"00351963481841","NUM_GROUPS":"4","TOTAL_SUBJECTS":"14"},

"SUBJECT":{"SUBJECT_TYPE":"Food item"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Chitosan-films_100cm2_01",
"Factors":{"Group":"Chitosan-films_100cm2"},
"Additional sample data":{"RAW_FILE_NAME":"chitosan-films_100cm2_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Chitosan-films_100cm2_02",
"Factors":{"Group":"Chitosan-films_100cm2"},
"Additional sample data":{"RAW_FILE_NAME":"chitosan-films_100cm2_02.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Chitosan-films_100cm2_03",
"Factors":{"Group":"Chitosan-films_100cm2"},
"Additional sample data":{"RAW_FILE_NAME":"chitosan-films_100cm2_03.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Chitosan-films_100cm2_04",
"Factors":{"Group":"Chitosan-films_100cm2"},
"Additional sample data":{"RAW_FILE_NAME":"chitosan-films_100cm2_04.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Chitosan-films_100cm2_05",
"Factors":{"Group":"Chitosan-films_100cm2"},
"Additional sample data":{"RAW_FILE_NAME":"chitosan-films_100cm2_05.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Chitosan-films_25cm2_01",
"Factors":{"Group":"Chitosan-films_25cm2"},
"Additional sample data":{"RAW_FILE_NAME":"chitosan-films_25cm2_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Chitosan-films_25cm2_02",
"Factors":{"Group":"Chitosan-films_25cm2"},
"Additional sample data":{"RAW_FILE_NAME":"chitosan-films_25cm2_02.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Chitosan-films_25cm2_03",
"Factors":{"Group":"Chitosan-films_25cm2"},
"Additional sample data":{"RAW_FILE_NAME":"chitosan-films_25cm2_03.raw"}
},
{
"Subject ID":"-",
"Sample ID":"SO2-treated_01",
"Factors":{"Group":"SO2-treated"},
"Additional sample data":{"RAW_FILE_NAME":"SO2-treated_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"SO2-treated_02",
"Factors":{"Group":"SO2-treated"},
"Additional sample data":{"RAW_FILE_NAME":"SO2-treated_02.raw"}
},
{
"Subject ID":"-",
"Sample ID":"SO2-treated_03",
"Factors":{"Group":"SO2-treated"},
"Additional sample data":{"RAW_FILE_NAME":"SO2-treated_03.raw"}
},
{
"Subject ID":"-",
"Sample ID":"SO2-treated_04",
"Factors":{"Group":"SO2-treated"},
"Additional sample data":{"RAW_FILE_NAME":"SO2-treated_04.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Untreated_01",
"Factors":{"Group":"untreated"},
"Additional sample data":{"RAW_FILE_NAME":"untreated_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Untreated_02",
"Factors":{"Group":"untreated"},
"Additional sample data":{"RAW_FILE_NAME":"untreated_02.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"After alcoholic fermentation, the wine was bottled in glass bottles (750 mL) under four different conditions: i) without preservation treatment (2 bottles); ii) addition of 40 mg/L of free SO2 (4 bottles); addition of iii) a Ch-Ge film with 100 cm2 surface area (5 bottles) and iv) a Ch-Ge film with 25 cm2 surface area (3 bottles). All wine samples were stored in the absence of light at 10-15 ºC, for 12 months. After opening the bottles, the wine samples were immediately prepared for NMR analysis.","SAMPLE_TYPE":"Wine"},

"TREATMENT":{"TREATMENT_SUMMARY":"Not applicable"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"100 µL of 1 M potassium phosphate (KH2PO4), with 0.1% sodium salt of 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid (TSP-d4, chemical shift reference) in D2O were added to 900 µL of wine. The wine samples pH (originally ca. pH 3.5) was adjusted to 3.0 ± 0.03 by adding 5% (v/v) HCl in D2O, and 600 µL of the mixture were transferred into 5 mm NMR tubes.","PROCESSING_METHOD":"None","SAMPLE_RESUSPENSION":"None","SAMPLE_SPIKING":"0.1% sodium salt of 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid (TSP-d4), as a chemical shift reference"},

"ANALYSIS":{"ANALYSIS_TYPE":"NMR","LABORATORY_NAME":"Metabolomics group","OPERATOR_NAME":"Joao A. Rodrigues"},

"NM":{"INSTRUMENT_NAME":"Bruker AVANCE III 500 spectrometer","INSTRUMENT_TYPE":"FT-NMR","NMR_EXPERIMENT_TYPE":"1D-1H","SPECTROMETER_FREQUENCY":"500 MHz","NMR_PROBE":"TXI probe","NMR_SOLVENT":"90% H2O/ 10% D2O","NMR_TUBE_SIZE":"5 mm NMR tubes","SHIMMING_METHOD":"Topshim","PULSE_SEQUENCE":"noesypr1d","WATER_SUPPRESSION":"presat","PULSE_WIDTH":"90-degree","TEMPERATURE":"300 K","NUMBER_OF_SCANS":"128","DUMMY_SCANS":"16","ACQUISITION_TIME":"3.3 s","RELAXATION_DELAY":"2 s","NUM_DATA_POINTS_ACQUIRED":"32 k","LINE_BROADENING":"0.3 Hz","ZERO_FILLING":"64 k","BASELINE_CORRECTION_METHOD":"manual","CHEMICAL_SHIFT_REF_STD":"0 ppm for TSP-d4","NMR_RESULTS_FILE":"4._Wine_processed_data.txt UNITS:ppm"}

}