Computational Methods

Computational Methods 2018-05-04T05:40:13+00:00

More information than you ever thought possible from laboratory X-ray powder patterns.

SSCI has developed cutting edge computational approaches to X-ray powder pattern analysis. SSCI’s proprietary software is the first software capable of rapidly providing accurate structural information from standard laboratory X-ray powder diffraction data!

SSCI’s proprietary software enables SSCI scientists to quickly obtain structural information such as correct unit cell parameters, molecular packing information, and electron density distribution within the unit cell. This information can be used in many ways to speed your drug development and address manufacturing issues for both drug substance and drug product.

Information Obtained from XRPD Data

  • unit cell parameters, molecular packing, and electron density distribution
  • prediction of density, stability, hygroscopicity, and other properties
  • analysis of microstructure, average crystal size and strain
  • analysis of X-ray amorphous materials and determination of their crystalline parents
  • distinction between true amorphous and disordered crystalline materials
  • quantitative (cGMP) and semi-quantitative (non GMP) mixture analysis

Custom Development Services

SSCI offers project-based custom software development and analytical instrumentation improvement in our areas of expertise, including automation, XRPD, and Raman. We can work with you to get the most out of your existing X-ray diffraction systems by improving data quality and productivity.