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X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
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Crystal structure prediction is changing from basic science to applied technology.

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Summary
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Crystal Structure Prediction (CSP) is shifting from curiosity-driven research to commercially focused development. This transition, driven by economic potential, is impacting industrial applications and solid form screening in pharmaceuticals.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Pharmaceutical Sciences

Background:

  • Crystal Structure Prediction (CSP) development has historically been driven by scientific curiosity.
  • The economic potential of CSP is increasingly attracting commercial interests and industrial applications.
  • A shift towards commercialization is evident in both CSP providers and industrial consumers.

Purpose of the Study:

  • To analyze the transition of Crystal Structure Prediction (CSP) from curiosity-driven research to industry-driven development.
  • To illustrate the impact of industrial CSP research and algorithm development within a pharmaceutical company.
  • To highlight the influence of CSP on experimental solid form screening and selection processes.

Main Methods:

  • Review of historical trends in CSP research and development.
  • Case study analysis of Eli Lilly and Company's involvement in CSP.
  • Evaluation of the impact of CSP on solid form screening methodologies.

Main Results:

  • Commercial interests are becoming the primary driver for CSP development.
  • Eli Lilly and Company's exploration in CSP has influenced their solid form screening and selection.
  • The integration of CSP is reshaping pharmaceutical industry practices.

Conclusions:

  • The commercialization of CSP is a current and significant trend.
  • Industrial adoption of CSP is accelerating due to its economic benefits.
  • Automated and reliable CSP is poised to become a standard analytical chemistry tool.