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Study of Preprocessing Methods for the Determination of Crystalline Phases in Binary Mixtures of Drug Substances by X-ray Powder Diffraction and Multivariate Calibration
Umeå universitet, Teknisk-naturvetenskapliga fakulteten, Kemiska institutionen. (Computational Life Science Cluster (CLiC))
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2000 (Engelska)Ingår i: Applied Spectroscopy, ISSN 0003-7028, E-ISSN 1943-3530, Vol. 54, nr 8, s. 272A-301AArtikel i tidskrift (Refereegranskat) Published
Abstract [en]

In this paper, various preprocessing methods were tested on data generated by X-ray powder diffraction (XRPD) in order to enhance the partial least-squares (PLS) regression modeling performance. The preprocessing methods examined were 22 different discrete wavelet transforms, Fourier transform, Savitzky-Golay, orthogonal signal correction (OSC), and combinations of wavelet transform and OSC, and Fourier transform and OSC. Root mean square error of prediction (RMSEP) of an independent test set was used to measure the performance of the various preprocessing methods. The best PLS model was obtained with a wavelet transform (Symmlet 8), which at the same time compressed the data set by a factor of 9.5. With the use of wavelet and X-ray powder diffraction, concentrations of less than 10% of one crystal from could be detected in a binary mixture. The linear range was found to be in the range 10-70% of the crystalline form of phenacetin, although semiquantitative work could be carried out down to a level of approximately 2%. Furthermore, the wavelet-pretreated models were able to handle admixtures and deliberately added noise.

Ort, förlag, år, upplaga, sidor
2000. Vol. 54, nr 8, s. 272A-301A
Nyckelord [en]
XRPD, PLS, pretreatment, wavelet transform, fourier transform, Savitzky-Golay, orthogonal signal correction
Nationell ämneskategori
Biokemi och molekylärbiologi
Identifikatorer
URN: urn:nbn:se:umu:diva-8418DOI: 10.1366/0003702001950805OAI: oai:DiVA.org:umu-8418DiVA, id: diva2:148089
Anmärkning

1105-1250 (August) pp. 1222-1230(9)

Tillgänglig från: 2008-01-22 Skapad: 2008-01-22 Senast uppdaterad: 2018-06-09Bibliografiskt granskad

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Trygg, JohanWold, Svante

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