Polymorph screening using near-infrared spectroscopy

Jaakko Aaltonen; Jukka Rantanen; Simo Siiriä; Milja Karjalainen; Anna Jørgensen; Niklas Laitinen; Marja Savolainen; Paulus Seitavuopio; Marjatta Louhi-Kultanen; Jouko Yliruusi

doi:10.1021/ac034205c

Polymorph screening using near-infrared spectroscopy

Jaakko Aaltonen, Jukka Rantanen^*, Simo Siiriä, Milja Karjalainen, Anna Jørgensen, Niklas Laitinen, Marja Savolainen, Paulus Seitavuopio, Marjatta Louhi-Kultanen, Jouko Yliruusi

^*Corresponding author for this work

Not published at Aalto University

Research output: Contribution to journal › Article › Scientific › peer-review

55 Citations (Scopus)

Abstract

Near-infrared spectroscopy was utilized as a polymorph screening method. A model compound (sulfathiazole) was recrystallized from various solvents, and the crystals were milled using a planetary ball mill and compressed using a hydraulic press. The polymorphism of recrystallized and processed samples and the effect of processing on the polymorphism of sulfathiazole was studied by near-infrared (NIR) spectroscopy and verified by X-ray powder diffraction (XRPD) and thermal analysis. Polymorphism and the degree of crystallinity of the processed samples were studied, and NIR spectroscopy proved to be a fast tool for polymorph screening and monitoring the processing-induced transformations. After clustering of the NIR spectra of various samples, XRPD and complementary methods can be applied to a more thorough analysis of different clusters. This approach provides a timesaving improvement for the polymorph analysis in the case of large number of samples.

Original language	English
Pages (from-to)	5267-5273
Number of pages	7
Journal	Analytical Chemistry
Volume	75
Issue number	19
DOIs	https://doi.org/10.1021/ac034205c
Publication status	Published - 1 Oct 2003
MoE publication type	A1 Journal article-refereed

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10.1021/ac034205c

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abstract = "Near-infrared spectroscopy was utilized as a polymorph screening method. A model compound (sulfathiazole) was recrystallized from various solvents, and the crystals were milled using a planetary ball mill and compressed using a hydraulic press. The polymorphism of recrystallized and processed samples and the effect of processing on the polymorphism of sulfathiazole was studied by near-infrared (NIR) spectroscopy and verified by X-ray powder diffraction (XRPD) and thermal analysis. Polymorphism and the degree of crystallinity of the processed samples were studied, and NIR spectroscopy proved to be a fast tool for polymorph screening and monitoring the processing-induced transformations. After clustering of the NIR spectra of various samples, XRPD and complementary methods can be applied to a more thorough analysis of different clusters. This approach provides a timesaving improvement for the polymorph analysis in the case of large number of samples.",

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T1 - Polymorph screening using near-infrared spectroscopy

AU - Aaltonen, Jaakko

AU - Rantanen, Jukka

AU - Siiriä, Simo

AU - Karjalainen, Milja

AU - Jørgensen, Anna

AU - Laitinen, Niklas

AU - Savolainen, Marja

AU - Seitavuopio, Paulus

AU - Louhi-Kultanen, Marjatta

AU - Yliruusi, Jouko

PY - 2003/10/1

Y1 - 2003/10/1

N2 - Near-infrared spectroscopy was utilized as a polymorph screening method. A model compound (sulfathiazole) was recrystallized from various solvents, and the crystals were milled using a planetary ball mill and compressed using a hydraulic press. The polymorphism of recrystallized and processed samples and the effect of processing on the polymorphism of sulfathiazole was studied by near-infrared (NIR) spectroscopy and verified by X-ray powder diffraction (XRPD) and thermal analysis. Polymorphism and the degree of crystallinity of the processed samples were studied, and NIR spectroscopy proved to be a fast tool for polymorph screening and monitoring the processing-induced transformations. After clustering of the NIR spectra of various samples, XRPD and complementary methods can be applied to a more thorough analysis of different clusters. This approach provides a timesaving improvement for the polymorph analysis in the case of large number of samples.

AB - Near-infrared spectroscopy was utilized as a polymorph screening method. A model compound (sulfathiazole) was recrystallized from various solvents, and the crystals were milled using a planetary ball mill and compressed using a hydraulic press. The polymorphism of recrystallized and processed samples and the effect of processing on the polymorphism of sulfathiazole was studied by near-infrared (NIR) spectroscopy and verified by X-ray powder diffraction (XRPD) and thermal analysis. Polymorphism and the degree of crystallinity of the processed samples were studied, and NIR spectroscopy proved to be a fast tool for polymorph screening and monitoring the processing-induced transformations. After clustering of the NIR spectra of various samples, XRPD and complementary methods can be applied to a more thorough analysis of different clusters. This approach provides a timesaving improvement for the polymorph analysis in the case of large number of samples.

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JO - Analytical Chemistry

JF - Analytical Chemistry

IS - 19

ER -

Polymorph screening using near-infrared spectroscopy

Abstract

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