Calibration free approaches for rapid polymorph discrimination via low frequency (THz) Raman spectroscopy

Magdalene W. S. Chong; Martin R. Ward; Catriona McFarlan; Andrew J. Parrott; Paul Dallin; John Andrews; Iain D. H. Oswald; Alison Nordon

doi:10.1039/D4CC05591H

Calibration free approaches for rapid polymorph discrimination via low frequency (THz) Raman spectroscopy

Magdalene W. S. Chong^*, Martin R. Ward, Catriona McFarlan, Andrew J. Parrott, Paul Dallin, John Andrews, Iain D. H. Oswald, Alison Nordon^*

^*Corresponding author for this work

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Abstract

Application of multivariate curve resolution to non-invasive Raman spectra has been investigated for rapid on-line analysis of crystallisation processes and high-throughput screening. Exploring quantification of mefenamic acid solid forms (form I, form II, and dimethylformamide solvate) from the Raman spectra indicated excellent agreement with off-line X-ray analysis.

Original language	English
Pages (from-to)	925-928
Number of pages	4
Journal	Chemical Communications
Volume	61
Issue number	5
Early online date	6 Dec 2024
DOIs	https://doi.org/10.1039/D4CC05591H
Publication status	E-pub ahead of print - 6 Dec 2024

Funding

The Engineering and Physical Sciences Research Council (EPSRC; EP/P006965/1 and EP/N015401/1), Department for Business, Energy and Industrial Strategy (BEIS), Department of Energy Security & Net Zero (DESNZ), National Nuclear Laboratory (NNL), and Centre for Process Analytics and Control Technology (CPACT) are gratefully acknowledged for funding. The experimental work was carried out in the CMAC National Facility, Technology and Innovation Centre, University of Strathclyde; funded with a UK Research Partnership Institute Fund (UKRPIF) capital award, Scottish Funding Council (SFC) ref. H13054, from the Higher Education Funding Council for England (HEFCE).

Keywords

Raman spectroscopy
powder X-ray diffraction
rapid polymorph discrimination
mefenamic acid

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10.1039/D4CC05591HLicence: CC BY 3.0

Chong-etal-CC-2024-Calibration-free-approaches-for-rapid-polymorph-discriminationFinal published version, 881 KBLicence: CC BY 3.0

Data for: "Calibration free approaches for rapid polymorph discrimination via low frequency (THz) Raman spectroscopy"
Chong, M. (Creator), Ward, M. (Creator), McFarlan, C. (Contributor), Parrott, A. (Contributor), Dallin, P. (Contributor), Andrews, J. (Contributor), Oswald, I. (Supervisor) & Nordon, A. (Supervisor), University of Strathclyde, 6 Dec 2024
DOI: 10.15129/f7e58e3a-af11-42e0-9925-870148b8579b
Dataset

Cite this

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title = "Calibration free approaches for rapid polymorph discrimination via low frequency (THz) Raman spectroscopy",

abstract = "Application of multivariate curve resolution to non-invasive Raman spectra has been investigated for rapid on-line analysis of crystallisation processes and high-throughput screening. Exploring quantification of mefenamic acid solid forms (form I, form II, and dimethylformamide solvate) from the Raman spectra indicated excellent agreement with off-line X-ray analysis.",

keywords = "Raman spectroscopy, powder X-ray diffraction, rapid polymorph discrimination, mefenamic acid",

author = "Chong, {Magdalene W. S.} and Ward, {Martin R.} and Catriona McFarlan and Parrott, {Andrew J.} and Paul Dallin and John Andrews and Oswald, {Iain D. H.} and Alison Nordon",

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doi = "10.1039/D4CC05591H",

language = "English",

volume = "61",

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T1 - Calibration free approaches for rapid polymorph discrimination via low frequency (THz) Raman spectroscopy

AU - Chong, Magdalene W. S.

AU - Ward, Martin R.

AU - McFarlan, Catriona

AU - Parrott, Andrew J.

AU - Dallin, Paul

AU - Andrews, John

AU - Oswald, Iain D. H.

AU - Nordon, Alison

PY - 2024/12/6

Y1 - 2024/12/6

N2 - Application of multivariate curve resolution to non-invasive Raman spectra has been investigated for rapid on-line analysis of crystallisation processes and high-throughput screening. Exploring quantification of mefenamic acid solid forms (form I, form II, and dimethylformamide solvate) from the Raman spectra indicated excellent agreement with off-line X-ray analysis.

AB - Application of multivariate curve resolution to non-invasive Raman spectra has been investigated for rapid on-line analysis of crystallisation processes and high-throughput screening. Exploring quantification of mefenamic acid solid forms (form I, form II, and dimethylformamide solvate) from the Raman spectra indicated excellent agreement with off-line X-ray analysis.

KW - Raman spectroscopy

KW - powder X-ray diffraction

KW - rapid polymorph discrimination

KW - mefenamic acid

U2 - 10.1039/D4CC05591H

DO - 10.1039/D4CC05591H

M3 - Article

SN - 1359-7345

VL - 61

SP - 925

EP - 928

JO - Chemical Communications

JF - Chemical Communications

IS - 5

ER -

Calibration free approaches for rapid polymorph discrimination via low frequency (THz) Raman spectroscopy

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Data for: "Calibration free approaches for rapid polymorph discrimination via low frequency (THz) Raman spectroscopy"

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