A new Density Functional Theory (DFT) based method for supporting the assignment of vibrational signatures of mannan and cellulose—Analysis of palm kernel cake hydrolysis by ATR-FT-IR spectroscopy as a case study

Søren Talbro Barsberg; Anand Ramesh Sanadi; Henning Jørgensen

doi:10.1016/j.carbpol.2011.03.012

A new Density Functional Theory (DFT) based method for supporting the assignment of vibrational signatures of mannan and cellulose—Analysis of palm kernel cake hydrolysis by ATR-FT-IR spectroscopy as a case study

Søren Talbro Barsberg, Anand Ramesh Sanadi, Henning Jørgensen

9 Citations (Scopus)

Abstract

Attenuated Total Reflectance (ATR) FT-IR spectroscopy gives in situ information on molecular concentration, organization and interactions in plant cell walls. We demonstrate its potential for further developments by a case study which combines ATR-FT-IR spectroscopy with a recently published DFT method for polysaccharide IR band assignments. Palm kernel cake is enzymatically hydrolyzed and fermented, which targets cellulose and mannan in particular. The DFT method helps to identify their spectral changes and gives new knowledge on their spectral signatures. This method thus provides a prerequisite for FT-IR analysis. The removal of mannan is identified and correlates with positional shifts of both the mannan glycosidic linkage vibration at 1180 cm^-1 and the 896 cm^-1 cellulose exocyclic C6H₂ vibration. This indicates a cellulose environment change, and for mannan the theoretical results show a decreasing degree of polymerization to be a plausible cause, although others may interfere.

Original language	English
Journal	Carbohydrate Polymers
Volume	85
Issue number	2
Pages (from-to)	457-464
Number of pages	8
ISSN	0144-8617
DOIs	https://doi.org/10.1016/j.carbpol.2011.03.012
Publication status	Published - 6 May 2011

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A new Density Functional Theory (DFT) based method for supporting the assignment of vibrational signatures of mannan and cellulose—Analysis of palm kernel cake hydrolysis by ATR-FT-IR spectroscopy as a case study. / Barsberg, Søren Talbro; Sanadi, Anand Ramesh; Jørgensen, Henning.
In: Carbohydrate Polymers, Vol. 85, No. 2, 06.05.2011, p. 457-464.

Research output: Contribution to journal › Journal article › Research › peer-review

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