Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/14282
Title: Computational study on maillard reactions in foods
Authors: MD. ABUL HAIDER SHIPAR
Keywords: Computational study, Density Functional Theory, Glyceraldehyde, Glycine, Maillard reaction, Foods
Issue Date: 2-Nov-2004
Source: MD. ABUL HAIDER SHIPAR (2004-11-02). Computational study on maillard reactions in foods. ScholarBank@NUS Repository.
Abstract: By considering the formation of pyrazines (Pzs) as one of the most possible final products, Density Functional Theory (DFT) calculations have been performed at the standard state on four designated mechanisms of glyceraldehyde (Gald) and glycine (Gly) Maillard reaction involving unionised or unprotonated glycine (UGly), protonated glycine (PGly), deprotonated glycine (DGly) and glycine zwitterion (GlyZ) in the gaseous and aqueous states. i??GA? and i??EA? of different steps have been calculated by following the total mass balance. Thus, possibility of formation of different intermediates, and different steps to take place, has been evaluated. The result reveals that Gald+UGly reaction favours the formation of Pzs mainly in the gaseous phase, whereas Gald+DGly reaction favours in both gaseous and aqueous phases. Gald+PGly and Gald+GlyZ reactions have been found to be less favourable for the formation of Pzs. Amadori Rearrangement Products (ARPs) are the final products in the initial stage of the reaction. Gald+DGly reaction favours the formation of the enol and keto forms of ARPs, and Gald+UGly reaction favours the formation of the keto form of ARPs. Methyl glyoxal (MG) has been found to be the most likely intermediate in the reaction. Both 1- and 3-deoxyosone routes in the intermediate stage are able to produce MG as the final product. In the final stage of the reaction, aminoacetones (Aaces) have been found to be the most likely precursors for the formation of pyrazine rings, and oxidation plays an important role. In the early stage of the reaction, formation of hydroxyacetaldehyde (Hald) from Gald has been found to be favoured in the aqueous phase reaction. The global minimum (GM) and local minima (L1 a?? L3) have been located on the potential energy surface (PES) of Hald.
URI: http://scholarbank.nus.edu.sg/handle/10635/14282
Appears in Collections:Master's Theses (Open)

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
THESIS TITLE PAGE.pdf25.95 kBAdobe PDF

OPEN

NoneView/Download
ACKNOLEDGEMENT.pdf61.06 kBAdobe PDF

OPEN

NoneView/Download
TABLE OF CONTENTS.pdf79.86 kBAdobe PDF

OPEN

NoneView/Download
SUMMARY.pdf53.97 kBAdobe PDF

OPEN

NoneView/Download
LIST OF TABLES.pdf85.54 kBAdobe PDF

OPEN

NoneView/Download
LIST OF FIGURES.pdf89.36 kBAdobe PDF

OPEN

NoneView/Download
LIST OF SYMBOLS AND ABBREVIATIONS.pdf129.95 kBAdobe PDF

OPEN

NoneView/Download
Chapter1-INTRODUCTION.pdf202.15 kBAdobe PDF

OPEN

NoneView/Download
Chapter2-MODELS, METHODS AND DESIGNATED MECHANISMS.pdf345.13 kBAdobe PDF

OPEN

NoneView/Download
Chapter3-RESULTS AND DISCUSSION.pdf843.08 kBAdobe PDF

OPEN

NoneView/Download
Chapter-4CONCLUSION.pdf89.12 kBAdobe PDF

OPEN

NoneView/Download
REFERENCES.pdf158.3 kBAdobe PDF

OPEN

NoneView/Download
APPENDICES.pdf313.45 kBAdobe PDF

OPEN

NoneView/Download

Page view(s)

284
checked on Dec 11, 2017

Download(s)

1,872
checked on Dec 11, 2017

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.