Direct image feature extraction and multivariate analysis for crystallisation process characterisation

Frederik J. S. Doerr, Cameron J. Brown, Alastair J. Florence

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Abstract

Small-scale crystallization experiments (1-8 mL) are widely used during early-stage crystallization process development to obtain initial information on solubility, metastable zone width, as well as attainable nucleation and/or growth kinetics in a material-efficient manner. Digital imaging is used to monitor these experiments either providing qualitative information or for object detection coupled with size and shape characterization. In this study, a novel approach for the routine characterization of image data from such crystallization experiments is presented employing methodologies for direct image feature extraction. A total of 80 image features were extracted based on simple image statistics, histogram parametrization, and a series of targeted image transformations to assess local grayscale characteristics. These features were utilized for applications of clear/cloud point detection and crystal suspension density prediction. Compared to commonly used transmission-based methods (mean absolute error 8.99 mg/mL), the image-based detection method is significantly more accurate for clear and cloud point detection with a mean absolute error of 0.42 mg/mL against a manually assessed ground truth. Extracted image features were further used as part of a partial least-squares regression (PLSR) model to successfully predict crystal suspension densities up to 40 mg/mL (R2 > 0.81, Q2 > 0.83). These quantitative measurements reliably provide crucial information on composition and kinetics for early parameter estimation and process modeling. The image analysis methodologies have a great potential to be translated to other imaging techniques for process monitoring of key physical parameters to accelerate the development and control of particle/crystallization processes.

Original languageEnglish
Pages (from-to)2105-2116
Number of pages12
JournalCrystal Growth and Design
Volume22
Issue number4
Early online date19 Mar 2022
DOIs
Publication statusPublished - 6 Apr 2022

Keywords

  • crystallization
  • digital imaging
  • direct image feature extraction
  • clear/cloud point detection

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