#METABOLOMICS WORKBENCH jvaorodrigues1980_20220824_084925 DATATRACK_ID:3430 STUDY_ID:ST002267 ANALYSIS_ID:AN003704 PROJECT_ID:PR001449 VERSION 1 CREATED_ON August 25, 2022, 3:09 pm #PROJECT PR:PROJECT_TITLE Evaluation of the effects of chitosan films as a replacement for conventional PR:PROJECT_TITLE sulphur dioxide treatment of white wines PR:PROJECT_TYPE 1H-NMR metabolomics PR:PROJECT_SUMMARY In this study, 1H-NMR metabolomics was used to evaluate the effects of using PR:PROJECT_SUMMARY chitosan-genipin (Ch-Ge) films as replacement of sulfur dioxide (SO2) in white PR:PROJECT_SUMMARY wines preservation, to circumvent adverse health consequences caused by SO2 PR:PROJECT_SUMMARY intake, on the final compositional profile of white wines. To do so, differently PR:PROJECT_SUMMARY sized Ch-Ge films (25 and 100 cm2) were tested, as well as SO2-tretment and PR:PROJECT_SUMMARY untreated wines. The obtained data added important knowledge on the potential PR:PROJECT_SUMMARY use of Ch-Ge films, particularly those of higher surface areas, as replacements PR:PROJECT_SUMMARY for the use of SO2 in wine conservation, based on the changes noted in PR:PROJECT_SUMMARY metabolite composition and their putative explanations in terms of wine chemical PR:PROJECT_SUMMARY and biochemical characteristics. PR:INSTITUTE University of Aveiro PR:DEPARTMENT CICECO – Aveiro Institute of Materials, Department of Chemistry PR:LABORATORY Metabolomics group PR:LAST_NAME Gil PR:FIRST_NAME Ana M. PR:ADDRESS Campus Universitário de Santiago, Aveiro, Aveiro, 3810-193, Portugal PR:EMAIL agil@ua.pt PR:PHONE 00351234370707 PR:FUNDING_SOURCE The authors acknowledge the CICECO-Aveiro Institute of Materials project, PR:FUNDING_SOURCE UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, and LAQV-REQUIMTE PR:FUNDING_SOURCE (UIDB/50006/2020), financed by national funds through the FCT/MEC (PIDDAC), and PR:FUNDING_SOURCE the financial support of Projects QREN – SI I&DT Co-Promoção WineSulFree PR:FUNDING_SOURCE (No. 3462) and FCT – WineSulFree (PTDC/AGR-ALI/101251/2008). We also PR:FUNDING_SOURCE acknowledge the Portuguese National NMR Network (PTNMR), supported by FCT funds PR:FUNDING_SOURCE as the NMR spectrometer used is part of PTNMR and partially supported by PR:FUNDING_SOURCE Infrastructure Project Nº 022161 (co-financed by FEDER through COMPETE 2020, PR:FUNDING_SOURCE POCI and PORL, and the FCT through PIDDAC). This work was also funded by PR:FUNDING_SOURCE national funds (OE), through FCT - Fundação para a Ciência e a Tecnologia, PR:FUNDING_SOURCE I.P., in the scope of the framework contract foreseen in the numbers 4, 5 and 6 PR:FUNDING_SOURCE of the article 23, of the Decree-Law 57/2016, of August 29, changed by Law PR:FUNDING_SOURCE 57/2017, of July 19. #STUDY ST:STUDY_TITLE Evaluation of the effects of chitosan films as a replacement for conventional ST:STUDY_TITLE sulphur dioxide treatment of white wines ST:STUDY_TYPE 1H-NMR metabolomics ST:STUDY_SUMMARY In this study, 1H-NMR metabolomics was used to evaluate the effects of using ST:STUDY_SUMMARY chitosan-genipin (Ch-Ge) films as replacement of sulfur dioxide (SO2) in white ST:STUDY_SUMMARY wines preservation, to circumvent adverse health consequences caused by SO2 ST:STUDY_SUMMARY intake, on the final compositional profile of white wines. To do so, differently ST:STUDY_SUMMARY sized Ch-Ge films (25 and 100 cm2) were tested, as well as SO2-tretment and ST:STUDY_SUMMARY untreated wines. The obtained data added important knowledge on the potential ST:STUDY_SUMMARY use of Ch-Ge films, particularly those of higher surface areas, as replacements ST:STUDY_SUMMARY for the use of SO2 in wine conservation, based on the changes noted in ST:STUDY_SUMMARY metabolite composition and their putative explanations in terms of wine chemical ST:STUDY_SUMMARY and biochemical characteristics. ST:INSTITUTE University of Aveiro ST:DEPARTMENT CICECO – Aveiro Institute of Materials, Department of Chemistry ST:LABORATORY Metabolomics group ST:LAST_NAME Rodrigues ST:FIRST_NAME Joao E. ST:ADDRESS Departamento de Química, Universidade de Aveiro, Campus de Santiago ST:EMAIL joao.e.a.rodrigues@gmail.com ST:PHONE 00351963481841 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 14 #SUBJECT SU:SUBJECT_TYPE Food item #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Chitosan-films_100cm2_01 Group:Chitosan-films_100cm2 RAW_FILE_NAME=chitosan-films_100cm2_01.raw SUBJECT_SAMPLE_FACTORS - Chitosan-films_100cm2_02 Group:Chitosan-films_100cm2 RAW_FILE_NAME=chitosan-films_100cm2_02.raw SUBJECT_SAMPLE_FACTORS - Chitosan-films_100cm2_03 Group:Chitosan-films_100cm2 RAW_FILE_NAME=chitosan-films_100cm2_03.raw SUBJECT_SAMPLE_FACTORS - Chitosan-films_100cm2_04 Group:Chitosan-films_100cm2 RAW_FILE_NAME=chitosan-films_100cm2_04.raw SUBJECT_SAMPLE_FACTORS - Chitosan-films_100cm2_05 Group:Chitosan-films_100cm2 RAW_FILE_NAME=chitosan-films_100cm2_05.raw SUBJECT_SAMPLE_FACTORS - Chitosan-films_25cm2_01 Group:Chitosan-films_25cm2 RAW_FILE_NAME=chitosan-films_25cm2_01.raw SUBJECT_SAMPLE_FACTORS - Chitosan-films_25cm2_02 Group:Chitosan-films_25cm2 RAW_FILE_NAME=chitosan-films_25cm2_02.raw SUBJECT_SAMPLE_FACTORS - Chitosan-films_25cm2_03 Group:Chitosan-films_25cm2 RAW_FILE_NAME=chitosan-films_25cm2_03.raw SUBJECT_SAMPLE_FACTORS - SO2-treated_01 Group:SO2-treated RAW_FILE_NAME=SO2-treated_01.raw SUBJECT_SAMPLE_FACTORS - SO2-treated_02 Group:SO2-treated RAW_FILE_NAME=SO2-treated_02.raw SUBJECT_SAMPLE_FACTORS - SO2-treated_03 Group:SO2-treated RAW_FILE_NAME=SO2-treated_03.raw SUBJECT_SAMPLE_FACTORS - SO2-treated_04 Group:SO2-treated RAW_FILE_NAME=SO2-treated_04.raw SUBJECT_SAMPLE_FACTORS - Untreated_01 Group:untreated RAW_FILE_NAME=untreated_01.raw SUBJECT_SAMPLE_FACTORS - Untreated_02 Group:untreated RAW_FILE_NAME=untreated_02.raw #COLLECTION CO:COLLECTION_SUMMARY After alcoholic fermentation, the wine was bottled in glass bottles (750 mL) CO:COLLECTION_SUMMARY under four different conditions: i) without preservation treatment (2 bottles); CO:COLLECTION_SUMMARY ii) addition of 40 mg/L of free SO2 (4 bottles); addition of iii) a Ch-Ge film CO:COLLECTION_SUMMARY with 100 cm2 surface area (5 bottles) and iv) a Ch-Ge film with 25 cm2 surface CO:COLLECTION_SUMMARY area (3 bottles). All wine samples were stored in the absence of light at 10-15 CO:COLLECTION_SUMMARY ºC, for 12 months. After opening the bottles, the wine samples were immediately CO:COLLECTION_SUMMARY prepared for NMR analysis. CO:SAMPLE_TYPE Wine #TREATMENT TR:TREATMENT_SUMMARY Not applicable #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 µL of 1 M potassium phosphate (KH2PO4), with 0.1% sodium salt of SP:SAMPLEPREP_SUMMARY 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid (TSP-d4, chemical shift reference) SP:SAMPLEPREP_SUMMARY in D2O were added to 900 µL of wine. The wine samples pH (originally ca. pH SP:SAMPLEPREP_SUMMARY 3.5) was adjusted to 3.0 ± 0.03 by adding 5% (v/v) HCl in D2O, and 600 µL of SP:SAMPLEPREP_SUMMARY the mixture were transferred into 5 mm NMR tubes. SP:PROCESSING_METHOD None SP:SAMPLE_RESUSPENSION None SP:SAMPLE_SPIKING 0.1% sodium salt of 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid (TSP-d4), as a SP:SAMPLE_SPIKING chemical shift reference #ANALYSIS AN:ANALYSIS_TYPE NMR AN:LABORATORY_NAME Metabolomics group AN:OPERATOR_NAME Joao A. Rodrigues #NMR NM:INSTRUMENT_NAME Bruker AVANCE III 500 spectrometer NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:SPECTROMETER_FREQUENCY 500 MHz NM:NMR_PROBE TXI probe NM:NMR_SOLVENT 90% H2O/ 10% D2O NM:NMR_TUBE_SIZE 5 mm NMR tubes NM:SHIMMING_METHOD Topshim NM:PULSE_SEQUENCE noesypr1d NM:WATER_SUPPRESSION presat NM:PULSE_WIDTH 90-degree NM:TEMPERATURE 300 K NM:NUMBER_OF_SCANS 128 NM:DUMMY_SCANS 16 NM:ACQUISITION_TIME 3.3 s NM:RELAXATION_DELAY 2 s NM:NUM_DATA_POINTS_ACQUIRED 32 k NM:LINE_BROADENING 0.3 Hz NM:ZERO_FILLING 64 k NM:BASELINE_CORRECTION_METHOD manual NM:CHEMICAL_SHIFT_REF_STD 0 ppm for TSP-d4 NM:NMR_RESULTS_FILE 4._Wine_processed_data.txt UNITS:ppm #END