Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Powder pattern indexing using the weighted crosscorrelation and genetic algorithms.

J A Hageman1, R Wehrens, R De Gelder

  • 1Department of Analytical Chemistry, Universiteit van Nijmegen, Toernooiveld 1, NL-6525 ED Nijmegen, The Netherlands.

Journal of Computational Chemistry
|May 22, 2003
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Quality criteria of genetic algorithms for construction of phylogenetic trees.

Journal of computational chemistry·2022
Same author

Human Milk Oligosaccharides in Colostrum and Mature Milk of Chinese Mothers: Lewis Positive Secretor Subgroups.

Journal of agricultural and food chemistry·2018
Same author

Estimating the number of components and detecting outliers using Angle Distribution of Loading Subspaces (ADLS) in PCA analysis.

Analytica chimica acta·2018
Same author

Plasma biomarker discovery for early chronic kidney disease diagnosis based on chemometric approaches using LC-QTOF targeted metabolomics data.

Journal of pharmaceutical and biomedical analysis·2017
Same author

Searching for stereoisomerism in crystallographic databases: algorithm, analysis and chiral curiosities.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2017
Same author

Health status in Europe: comparison of 24 urban areas to the corresponding 10 countries (EURO-URHIS 2).

European journal of public health·2017

This study introduces an improved powder X-ray diffraction indexing method using genetic algorithms and weighted cross-correlation. The new approach enhances accuracy in determining unit cell parameters for crystalline powders.

Area of Science:

  • Crystallography
  • Materials Science
  • Analytical Chemistry

Background:

  • X-ray diffraction (XRD) is crucial for analyzing crystal structures.
  • Indexing, determining unit cell parameters from powder XRD patterns, remains a critical challenge in structure elucidation.

Purpose of the Study:

  • To present an improved method for powder pattern indexing.
  • To enhance the accuracy and robustness of unit cell parameter determination.

Main Methods:

  • Utilizes Genetic Algorithms for optimizing trial unit cells.
  • Employs weighted cross-correlation for comparing experimental and calculated peak positions.
  • Features an improved peak assignment procedure preventing double assignments and handling peak absences.

Related Experiment Videos

Main Results:

  • The method successfully determines unit cell parameters without prior zero-point shift correction.
  • Demonstrates robustness against false peaks and reflection absences.
  • Applicable to various crystal systems (orthorhombic, monoclinic, triclinic) and X-ray sources (synchrotron, laboratory).

Conclusions:

  • The developed powder indexing approach offers improved reliability and accuracy.
  • It simplifies the initial stages of crystal structure analysis from powder diffraction data.