Supporting Material for: "NMR-based metabolomics for frauds detection and quality control of oregano samples"
Autori
Mandrone, ManuelaMarincich, Lorenzo
Chiocchio, Ilaria
Petroli, Alessandra
Gođevac, Dejan
Maresca, Immacolata
Poli, Ferruccio
Skup podataka (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
Table S1. Summary of NMR experiments performed in order to elucidate the structure of salvianolic acid B. Sample was solubilized in CD3OD. Fig. S1 1H NMR spectrum obtained for apigenin (in fraction 114) solubilized in CD3OD. Fig. S2. 1H NMR spectrum obtained for rosmarinic acid (found in EtOAc fraction from Oregano vulgare) solubilized in CD3OD. Fig. S3 1H NMR spectrum obtained for thymol, and p-cymene (found in CHCl3 fraction from Oregano onites) solubilized in CD3OD. Fig. S4 1H NMR spectrum of salvianolic acid B solubilized in CD3OD. Fig. S5 NMR COSY spectrum of salvianolic acid B solubilized in CD3OD. Fig. S6 NMR HSQC spectrum of salvianolic acid B solubilized in CD3OD. Fig. S7 NMR HMBC spectrum of salvianolic acid B solubilized in CD3OD. Fig. S8 NMR J-res spectrum of salvianolic acid B solubilized in CD3OD. Fig. S9 A) S-plot from OPLS-DA model showing the most important spectral bins for the discrimination between the two commercial species of oregano. B) Result of the permutation ...test of the OPLS-DA model. C) Loading column plot from OPLS-DA model. Fig. S10 Main biomarkers found in this work. Fig. S11. PCA score scatter plot where unknown species (green dots) are distinguished from marketable oregano and placed as outliers by the model. Fig. S12 Extended regions of observed vs predicted plots from OPLS models (y = % of total impurity) of A) Origanum vulgare B) Origanum onites. Fig. S13 Graphic obtained by permutation test of the OPLS model built using as y variable the % of cistus contamination. Fig. S14 J-res spectra of Oregano contaminated with cistus (A) and pure oregano (B). The contaminated sample presents a singlet at δ 3.57.
Ključne reči:
NMR-based metabolomicsQuality controlBiomarkersApigeninp-cymeneSalvianolic acid BOreganoCistus / NMR-based metabolomics / Quality control / Biomarkers / Apigeninp-cymene / Salvianolic acid / Oregano / CistusIzvor:
Food Control, 2021Izdavač:
- Elsevier
Napomena:
- Supplementary material for: Mandrone, M., Marincich, L., Chiocchio, I., Petroli, A., Gođevac, D., Maresca, I.,& Poli, F. (2021). NMR-based metabolomics for frauds detection and quality control of oregano samples. Food Control, Elsevier., 127, 108141. https://doi.org/10.1016/j.foodcont.2021.108141
- Published version of the manuscript: https://cer.ihtm.bg.ac.rs/handle/123456789/4550
- The peer-reviewed version: https://cer.ihtm.bg.ac.rs/handle/123456789/4577
Povezane informacije:
- Povezani sadržaj
https://doi.org/10.1016/j.foodcont.2021.108141 - Povezani sadržaj
https://cer.ihtm.bg.ac.rs/handle/123456789/4550 - Povezani sadržaj
https://cer.ihtm.bg.ac.rs/handle/123456789/4577
Kolekcije
Institucija/grupa
IHTMTY - DATA AU - Mandrone, Manuela AU - Marincich, Lorenzo AU - Chiocchio, Ilaria AU - Petroli, Alessandra AU - Gođevac, Dejan AU - Maresca, Immacolata AU - Poli, Ferruccio PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4551 AB - Table S1. Summary of NMR experiments performed in order to elucidate the structure of salvianolic acid B. Sample was solubilized in CD3OD. Fig. S1 1H NMR spectrum obtained for apigenin (in fraction 114) solubilized in CD3OD. Fig. S2. 1H NMR spectrum obtained for rosmarinic acid (found in EtOAc fraction from Oregano vulgare) solubilized in CD3OD. Fig. S3 1H NMR spectrum obtained for thymol, and p-cymene (found in CHCl3 fraction from Oregano onites) solubilized in CD3OD. Fig. S4 1H NMR spectrum of salvianolic acid B solubilized in CD3OD. Fig. S5 NMR COSY spectrum of salvianolic acid B solubilized in CD3OD. Fig. S6 NMR HSQC spectrum of salvianolic acid B solubilized in CD3OD. Fig. S7 NMR HMBC spectrum of salvianolic acid B solubilized in CD3OD. Fig. S8 NMR J-res spectrum of salvianolic acid B solubilized in CD3OD. Fig. S9 A) S-plot from OPLS-DA model showing the most important spectral bins for the discrimination between the two commercial species of oregano. B) Result of the permutation test of the OPLS-DA model. C) Loading column plot from OPLS-DA model. Fig. S10 Main biomarkers found in this work. Fig. S11. PCA score scatter plot where unknown species (green dots) are distinguished from marketable oregano and placed as outliers by the model. Fig. S12 Extended regions of observed vs predicted plots from OPLS models (y = % of total impurity) of A) Origanum vulgare B) Origanum onites. Fig. S13 Graphic obtained by permutation test of the OPLS model built using as y variable the % of cistus contamination. Fig. S14 J-res spectra of Oregano contaminated with cistus (A) and pure oregano (B). The contaminated sample presents a singlet at δ 3.57. PB - Elsevier T2 - Food Control T1 - Supporting Material for: "NMR-based metabolomics for frauds detection and quality control of oregano samples" UR - https://hdl.handle.net/21.15107/rcub_cer_4551 ER -
@misc{ author = "Mandrone, Manuela and Marincich, Lorenzo and Chiocchio, Ilaria and Petroli, Alessandra and Gođevac, Dejan and Maresca, Immacolata and Poli, Ferruccio", year = "2021", abstract = "Table S1. Summary of NMR experiments performed in order to elucidate the structure of salvianolic acid B. Sample was solubilized in CD3OD. Fig. S1 1H NMR spectrum obtained for apigenin (in fraction 114) solubilized in CD3OD. Fig. S2. 1H NMR spectrum obtained for rosmarinic acid (found in EtOAc fraction from Oregano vulgare) solubilized in CD3OD. Fig. S3 1H NMR spectrum obtained for thymol, and p-cymene (found in CHCl3 fraction from Oregano onites) solubilized in CD3OD. Fig. S4 1H NMR spectrum of salvianolic acid B solubilized in CD3OD. Fig. S5 NMR COSY spectrum of salvianolic acid B solubilized in CD3OD. Fig. S6 NMR HSQC spectrum of salvianolic acid B solubilized in CD3OD. Fig. S7 NMR HMBC spectrum of salvianolic acid B solubilized in CD3OD. Fig. S8 NMR J-res spectrum of salvianolic acid B solubilized in CD3OD. Fig. S9 A) S-plot from OPLS-DA model showing the most important spectral bins for the discrimination between the two commercial species of oregano. B) Result of the permutation test of the OPLS-DA model. C) Loading column plot from OPLS-DA model. Fig. S10 Main biomarkers found in this work. Fig. S11. PCA score scatter plot where unknown species (green dots) are distinguished from marketable oregano and placed as outliers by the model. Fig. S12 Extended regions of observed vs predicted plots from OPLS models (y = % of total impurity) of A) Origanum vulgare B) Origanum onites. Fig. S13 Graphic obtained by permutation test of the OPLS model built using as y variable the % of cistus contamination. Fig. S14 J-res spectra of Oregano contaminated with cistus (A) and pure oregano (B). The contaminated sample presents a singlet at δ 3.57.", publisher = "Elsevier", journal = "Food Control", title = "Supporting Material for: "NMR-based metabolomics for frauds detection and quality control of oregano samples"", url = "https://hdl.handle.net/21.15107/rcub_cer_4551" }
Mandrone, M., Marincich, L., Chiocchio, I., Petroli, A., Gođevac, D., Maresca, I.,& Poli, F.. (2021). Supporting Material for: "NMR-based metabolomics for frauds detection and quality control of oregano samples". in Food Control Elsevier.. https://hdl.handle.net/21.15107/rcub_cer_4551
Mandrone M, Marincich L, Chiocchio I, Petroli A, Gođevac D, Maresca I, Poli F. Supporting Material for: "NMR-based metabolomics for frauds detection and quality control of oregano samples". in Food Control. 2021;. https://hdl.handle.net/21.15107/rcub_cer_4551 .
Mandrone, Manuela, Marincich, Lorenzo, Chiocchio, Ilaria, Petroli, Alessandra, Gođevac, Dejan, Maresca, Immacolata, Poli, Ferruccio, "Supporting Material for: "NMR-based metabolomics for frauds detection and quality control of oregano samples"" in Food Control (2021), https://hdl.handle.net/21.15107/rcub_cer_4551 .