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

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

Standard

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, 2011, p. 457-464.

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

Harvard

Barsberg, ST, Sanadi, AR & Jørgensen, H 2011, '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', Carbohydrate Polymers, vol. 85, no. 2, pp. 457-464. https://doi.org/10.1016/j.carbpol.2011.03.012

APA

Barsberg, S. T., Sanadi, A. R., & Jørgensen, H. (2011). 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. Carbohydrate Polymers, 85(2), 457-464. https://doi.org/10.1016/j.carbpol.2011.03.012

Vancouver

Barsberg ST, Sanadi AR, Jørgensen H. 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. Carbohydrate Polymers. 2011;85(2):457-464. https://doi.org/10.1016/j.carbpol.2011.03.012

Author

Barsberg, Søren Talbro ; Sanadi, Anand Ramesh ; Jørgensen, Henning. / 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. In: Carbohydrate Polymers. 2011 ; Vol. 85, No. 2. pp. 457-464.

Bibtex

@article{a5d87f4b4bd540f4a5338e6c2a9b33b3,
title = "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",
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. Keywords: Cellulose; Mannan; FT-IR; DFT; Molecular modelling; Palm kernel ",
author = "Barsberg, {S{\o}ren Talbro} and Sanadi, {Anand Ramesh} and Henning J{\o}rgensen",
year = "2011",
doi = "10.1016/j.carbpol.2011.03.012",
language = "English",
volume = "85",
pages = "457--464",
journal = "Carbohydrate Polymers",
issn = "0144-8617",
publisher = "Pergamon Press",
number = "2",

}

RIS

TY - JOUR

T1 - 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

AU - Barsberg, Søren Talbro

AU - Sanadi, Anand Ramesh

AU - Jørgensen, Henning

PY - 2011

Y1 - 2011

N2 - 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. Keywords: Cellulose; Mannan; FT-IR; DFT; Molecular modelling; Palm kernel

AB - 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. Keywords: Cellulose; Mannan; FT-IR; DFT; Molecular modelling; Palm kernel

U2 - 10.1016/j.carbpol.2011.03.012

DO - 10.1016/j.carbpol.2011.03.012

M3 - Journal article

VL - 85

SP - 457

EP - 464

JO - Carbohydrate Polymers

JF - Carbohydrate Polymers

SN - 0144-8617

IS - 2

ER -

ID: 33617521