Model independent pre-processing of X-ray powder diffraction profiles

Model independent pre-processing of X-ray powder diffraction profiles

Precise knowledge of X-ray diffraction profile shape is crucial in the investigation of the properties of matter in crystals powder. Line-broadening analysis is a preprocessing step in most of the full powder pattern fitting softwares. Final result of line-broadening analysis strongly depends on preliminary three steps: Noise filtering, removal of background signal and peak fitting. In this wor...

Calculated Powder X-ray Diffraction Line Profiles via Absorption

We have calculated powder X-ray diffraction (PXRD) line profiles based on the absorption of X-rays in passing through materials. The results showed that the line profile function depends on the absorption coefficient of the sample. The observed aluminum PXRD patterns are in excellent agreement with the calculated line profile functions derived from absorption. This work also demonstrated that b...

X-Ray Powder Diffraction Metrics

To compare sample data from x-ray diffraction a suitable metric is developed to evaluate the similarity (or dissimilarity) between samples and to compare it to a references. The methodology focuses on the d-lines and uses the intensity measurements indirectly in the algorithm. The resulting d-line distribution and summary statistics of the differences is used to establish whether a true differe...

Two-dimensional X-ray powder diffraction

X-ray powder diffraction on proteins

Macromolecular structures are traditionally determined by means of single crystal X ray diffraction from protein crystals of micrometer dimensions. Nevertheless, the growth of good quality single crystals can be very difficult or even impossible, especially in cases of large proteins, membrane proteins or protein complexes. Modern developments of X-ray powder diffraction have allowed the struct...