Exploring the Solid-State Landscape of Carbamazepine during Dehydration: A Low Frequency Raman Spectroscopy Perspective
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Exploring the Solid-State Landscape of Carbamazepine during Dehydration : A Low Frequency Raman Spectroscopy Perspective. / Remoto, Peter I.I.I.J.G.; Bērziņš, Kārlis; Fraser-Miller, Sara J.; Korter, Timothy M.; Rades, Thomas; Rantanen, Jukka; Gordon, Keith C.
I: Pharmaceutics, Bind 15, Nr. 5, 1526, 2023.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Exploring the Solid-State Landscape of Carbamazepine during Dehydration
T2 - A Low Frequency Raman Spectroscopy Perspective
AU - Remoto, Peter I.I.I.J.G.
AU - Bērziņš, Kārlis
AU - Fraser-Miller, Sara J.
AU - Korter, Timothy M.
AU - Rades, Thomas
AU - Rantanen, Jukka
AU - Gordon, Keith C.
N1 - Funding Information: S. Miller is supported by a Royal Society Te Apārangi, Marsden fast-start (grant number 19-UOO-210) and a MBIE smart idea (grant number UOOX1907). S. Miller and K. Gordon are funded by Te Whai Ao, the Dodd-Walls Centre for photonic and quantum technologies (a NZ Centre of Research Excellence). Funding Information: The authors gratefully acknowledge New Zealand eScience Infrastructure (NeSI) for the high-performance computing facilities and support from the Dodd-Walls Centre for Photonic and Quantum Technologies. Publisher Copyright: © 2023 by the authors.
PY - 2023
Y1 - 2023
N2 - The solid-state landscape of carbamazepine during its dehydration was explored using Raman spectroscopy in the low- (−300 to −15, 15 to 300) and mid- (300 to 1800 cm−1) frequency spectral regions. Carbamazepine dihydrate and forms I, III, and IV were also characterized using density functional theory with periodic boundary conditions and showed good agreement with experimental Raman spectra with mean average deviations less than 10 cm−1. The dehydration of carbamazepine dihydrate was examined under different temperatures (40, 45, 50, 55, and 60 °C). Principal component analysis and multivariate curve resolution were used to explore the transformation pathways of different solid-state forms during the dehydration of carbamazepine dihydrate. The low-frequency Raman domain was able to detect the rapid growth and subsequent decline of carbamazepine form IV, which was not as effectively observed by mid-frequency Raman spectroscopy. These results showcased the potential benefits of low-frequency Raman spectroscopy for pharmaceutical process monitoring and control.
AB - The solid-state landscape of carbamazepine during its dehydration was explored using Raman spectroscopy in the low- (−300 to −15, 15 to 300) and mid- (300 to 1800 cm−1) frequency spectral regions. Carbamazepine dihydrate and forms I, III, and IV were also characterized using density functional theory with periodic boundary conditions and showed good agreement with experimental Raman spectra with mean average deviations less than 10 cm−1. The dehydration of carbamazepine dihydrate was examined under different temperatures (40, 45, 50, 55, and 60 °C). Principal component analysis and multivariate curve resolution were used to explore the transformation pathways of different solid-state forms during the dehydration of carbamazepine dihydrate. The low-frequency Raman domain was able to detect the rapid growth and subsequent decline of carbamazepine form IV, which was not as effectively observed by mid-frequency Raman spectroscopy. These results showcased the potential benefits of low-frequency Raman spectroscopy for pharmaceutical process monitoring and control.
KW - carbamazepine
KW - dehydration
KW - low-frequency Raman spectroscopy
KW - polymorphism
KW - solid-state
KW - THz Raman spectroscopy
U2 - 10.3390/pharmaceutics15051526
DO - 10.3390/pharmaceutics15051526
M3 - Journal article
C2 - 37242768
AN - SCOPUS:85160400768
VL - 15
JO - Pharmaceutics
JF - Pharmaceutics
SN - 1999-4923
IS - 5
M1 - 1526
ER -
ID: 357272957