Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates

Agnese Brangule; Karlis Agris Gross

doi:10.1088/1757-899X/77/1/012027

Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates

Agnese Brangule, Karlis Agris Gross

Rīga Stradiņš University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

50 Citations (Scopus)

93 Downloads (Pure)

Abstract

This work will consider Fourier transform infrared spectroscopy-diffuse reflectance infrared reflection (FTIR-DRIFT) for collecting the spectra and deconvolution to identify changes in bonding as a means of more powerful detection. Spectra were recorded from amorphous calcium phosphate synthesized by wet precipitation, and from bone. FTIR-DRIFT was used to study the chemical environments of PO₄, CO₃ and amide. Deconvolution of spectra separated overlapping bands in the ₄PO₄, ₂CO₃, ₃CO₃ and amide region allowing a more detailed analysis of changes at the atomic level. Amorphous calcium phosphate dried at 80 ^oC, despite showing an X-ray diffraction amorphous structure, displayed carbonate in positions resembling a carbonated hydroxyapatite. Additional peaks were designated as A1 type, A2 type or B type. Deconvolution allowed the separation of CO₃ positions in bone from amide peaks. FTIR-DRIFT spectrometry in combination with deconvolution offers an advanced tool for qualitative and quantitative determination of CO₃, PO₄ and HPO₄ and shows promise to measure the degree of order.

Original language	English
Title of host publication	12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014)
Subtitle of host publication	Conference Proceedings
Volume	77
Edition	1
DOIs	https://doi.org/10.1088/1757-899X/77/1/012027
Publication status	Published - 2015
Event	12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014) - Institute of Solid State Physics, University of Latvia, Riga, Latvia Duration: 29 Sept 2014 → 2 Oct 2014 Conference number: 9 https://www.cfi.lu.lv/lv/notikumi/konferences/cfiorganizetasstarptautiskaskonferencesunpasakumi/gadskarteja-functional-materials-and-nanotechnologies-konference/rcbjsf-2014-fmnt/

Publication series

Name	IOP Conference Series: Materials Science and Engineering
Publisher	IOP Publishing Ltd.
ISSN (Print)	1757-8981

Conference

Conference	12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014)
Abbreviated title	RCBJSF–2014–FM&NT
Country/Territory	Latvia
City	Riga
Period	29/09/14 → 2/10/14
Internet address	https://www.cfi.lu.lv/lv/notikumi/konferences/cfiorganizetasstarptautiskaskonferencesunpasakumi/gadskarteja-functional-materials-and-nanotechnologies-konference/rcbjsf-2014-fmnt/

Keywords*

amorphous calcium phosphate
bone
spectroscopy
FTIR-DRIFT
deconvolution

Field of Science*

2.5 Materials engineering
1.4 Chemical sciences

Publication Type*

3.1. Articles or chapters in proceedings/scientific books indexed in Web of Science and/or Scopus database

Access to Document

10.1088/1757-899X/77/1/012027Licence: CC BY

Importance of FTIR Spectra DeconvolutionFinal published version, 1.23 MBLicence: CC BY

Cite this

Brangule, A., & Gross, K. A. (2015). Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates. In 12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014): Conference Proceedings (1 ed., Vol. 77). Article 012027 (IOP Conference Series: Materials Science and Engineering). https://doi.org/10.1088/1757-899X/77/1/012027

Brangule, Agnese ; Gross, Karlis Agris. / Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates. 12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014): Conference Proceedings. Vol. 77 1. ed. 2015. (IOP Conference Series: Materials Science and Engineering).

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title = "Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates",

abstract = "This work will consider Fourier transform infrared spectroscopy-diffuse reflectance infrared reflection (FTIR-DRIFT) for collecting the spectra and deconvolution to identify changes in bonding as a means of more powerful detection. Spectra were recorded from amorphous calcium phosphate synthesized by wet precipitation, and from bone. FTIR-DRIFT was used to study the chemical environments of PO4, CO3 and amide. Deconvolution of spectra separated overlapping bands in the 4PO4, 2CO3, 3CO3 and amide region allowing a more detailed analysis of changes at the atomic level. Amorphous calcium phosphate dried at 80 oC, despite showing an X-ray diffraction amorphous structure, displayed carbonate in positions resembling a carbonated hydroxyapatite. Additional peaks were designated as A1 type, A2 type or B type. Deconvolution allowed the separation of CO3 positions in bone from amide peaks. FTIR-DRIFT spectrometry in combination with deconvolution offers an advanced tool for qualitative and quantitative determination of CO3, PO4 and HPO4 and shows promise to measure the degree of order.",

keywords = "amorphous calcium phosphate, bone, spectroscopy, FTIR-DRIFT, deconvolution",

author = "Agnese Brangule and Gross, {Karlis Agris}",

note = "Publisher Copyright: {\textcopyright} Published under licence by IOP Publishing Ltd. Copyright: Copyright 2015 Elsevier B.V., All rights reserved.; 12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference {"}Functional Materials and Nanotechnologies{"} (FM&NT-2014), RCBJSF–2014–FM&NT ; Conference date: 29-09-2014 Through 02-10-2014",

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volume = "77",

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booktitle = "12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference {"}Functional Materials and Nanotechnologies{"} (FM&NT-2014)",

edition = "1",

url = "https://www.cfi.lu.lv/lv/notikumi/konferences/cfiorganizetasstarptautiskaskonferencesunpasakumi/gadskarteja-functional-materials-and-nanotechnologies-konference/rcbjsf-2014-fmnt/",

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Brangule, A & Gross, KA 2015, Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates. in 12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014): Conference Proceedings. 1 edn, vol. 77, 012027, IOP Conference Series: Materials Science and Engineering, 12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014), Riga, Latvia, 29/09/14. https://doi.org/10.1088/1757-899X/77/1/012027

Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates. / Brangule, Agnese; Gross, Karlis Agris.
12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014): Conference Proceedings. Vol. 77 1. ed. 2015. 012027 (IOP Conference Series: Materials Science and Engineering).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates

AU - Brangule, Agnese

AU - Gross, Karlis Agris

N1 - Conference code: 9

PY - 2015

Y1 - 2015

N2 - This work will consider Fourier transform infrared spectroscopy-diffuse reflectance infrared reflection (FTIR-DRIFT) for collecting the spectra and deconvolution to identify changes in bonding as a means of more powerful detection. Spectra were recorded from amorphous calcium phosphate synthesized by wet precipitation, and from bone. FTIR-DRIFT was used to study the chemical environments of PO4, CO3 and amide. Deconvolution of spectra separated overlapping bands in the 4PO4, 2CO3, 3CO3 and amide region allowing a more detailed analysis of changes at the atomic level. Amorphous calcium phosphate dried at 80 oC, despite showing an X-ray diffraction amorphous structure, displayed carbonate in positions resembling a carbonated hydroxyapatite. Additional peaks were designated as A1 type, A2 type or B type. Deconvolution allowed the separation of CO3 positions in bone from amide peaks. FTIR-DRIFT spectrometry in combination with deconvolution offers an advanced tool for qualitative and quantitative determination of CO3, PO4 and HPO4 and shows promise to measure the degree of order.

AB - This work will consider Fourier transform infrared spectroscopy-diffuse reflectance infrared reflection (FTIR-DRIFT) for collecting the spectra and deconvolution to identify changes in bonding as a means of more powerful detection. Spectra were recorded from amorphous calcium phosphate synthesized by wet precipitation, and from bone. FTIR-DRIFT was used to study the chemical environments of PO4, CO3 and amide. Deconvolution of spectra separated overlapping bands in the 4PO4, 2CO3, 3CO3 and amide region allowing a more detailed analysis of changes at the atomic level. Amorphous calcium phosphate dried at 80 oC, despite showing an X-ray diffraction amorphous structure, displayed carbonate in positions resembling a carbonated hydroxyapatite. Additional peaks were designated as A1 type, A2 type or B type. Deconvolution allowed the separation of CO3 positions in bone from amide peaks. FTIR-DRIFT spectrometry in combination with deconvolution offers an advanced tool for qualitative and quantitative determination of CO3, PO4 and HPO4 and shows promise to measure the degree of order.

KW - amorphous calcium phosphate

KW - bone

KW - spectroscopy

KW - FTIR-DRIFT

KW - deconvolution

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U2 - 10.1088/1757-899X/77/1/012027

DO - 10.1088/1757-899X/77/1/012027

M3 - Conference contribution

AN - SCOPUS:84924666876

VL - 77

T3 - IOP Conference Series: Materials Science and Engineering

BT - 12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014)

T2 - 12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014)

Y2 - 29 September 2014 through 2 October 2014

ER -

Brangule A, Gross KA. Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates. In 12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF-12) and 9th International Conference "Functional Materials and Nanotechnologies" (FM&NT-2014): Conference Proceedings. 1 ed. Vol. 77. 2015. 012027. (IOP Conference Series: Materials Science and Engineering). doi: 10.1088/1757-899X/77/1/012027

Importance of FTIR spectra deconvolution for the analysis of amorphous calcium phosphates

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