GC–MS characterisation of novel artichoke (Cynara scolymus) pectic-oligosaccharides mixtures by the application of machine learning algorithms and competitive fragmentation modelling
Novel artichoke pectic-oligosaccharides (POS) mixtures have been obtained by enzymatic hydrolysis using four commercial enzyme preparations: Glucanex®200G, Pentopan®Mono-BG, Pectinex®Ultra-Olio and Cellulase from Aspergillus niger. Analysis by HPAEC-PAD showed that Cellulase from A. niger produced t...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2019 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/174150 |
| Acceso en línea: | http://hdl.handle.net/10261/174150 |
| Access Level: | acceso abierto |
| Palabra clave: | Artichoke pectin Enzymatic hydrolysis Pectic-oligosaccharides Neural networks In silico fragmentation |
| Sumario: | Novel artichoke pectic-oligosaccharides (POS) mixtures have been obtained by enzymatic hydrolysis using four commercial enzyme preparations: Glucanex®200G, Pentopan®Mono-BG, Pectinex®Ultra-Olio and Cellulase from Aspergillus niger. Analysis by HPAEC-PAD showed that Cellulase from A. niger produced the greatest amount of POS (310.6 mg g−1 pectin), while the lowest amount was produced by Pentopan®Mono-BG (45.7 mg g−1 pectin). To determine structural differences depending on the origin of the enzyme, GC–MS spectra of di- and trisaccharides have been studied employing three machine learning algorithms: multilayer perceptron, random forest and boosted logistic regression. Machine learning models allowed characteristic m/z ions patterns to be established for each enzyme based on their GC–MS spectra with high prediction rates (above 95% on the test set). Possible chemical structures were given for some m/z ions having a decisive influence on these classifications. Finally, it was observed that several ions could be formed from specific POS structures. |
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