Skip to main content Accessibility help
×
Home

The HighScore suite

  • Thomas Degen (a1), Mustapha Sadki (a1), Egbert Bron (a1), Uwe König (a1) and Gwilherm Nénert (a1)...

Abstract

HighScore with the Plus option (HighScore Plus) is the commercial powder diffraction analysis software from PANalytical. It has been in constant development over the last 13 years and has evolved into a very complete and mature product. In this paper, we present a brief overview of the suite focusing on the latest additions and its user-friendliness. The introduction briefly touches some basic ideas behind HighScore and the Plus option.

  • View HTML
    • Send article to Kindle

      To send this article to your Kindle, first ensure no-reply@cambridge.org is added to your Approved Personal Document E-mail List under your Personal Document Settings on the Manage Your Content and Devices page of your Amazon account. Then enter the ‘name’ part of your Kindle email address below. Find out more about sending to your Kindle. Find out more about sending to your Kindle.

      Note you can select to send to either the @free.kindle.com or @kindle.com variations. ‘@free.kindle.com’ emails are free but can only be sent to your device when it is connected to wi-fi. ‘@kindle.com’ emails can be delivered even when you are not connected to wi-fi, but note that service fees apply.

      Find out more about the Kindle Personal Document Service.

      The HighScore suite
      Available formats
      ×

      Send article to Dropbox

      To send this article to your Dropbox account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Dropbox.

      The HighScore suite
      Available formats
      ×

      Send article to Google Drive

      To send this article to your Google Drive account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Google Drive.

      The HighScore suite
      Available formats
      ×

Copyright

Corresponding author

a) Author to whom correspondence should be addressed. Electronic mail: thomas.degen@panalytical.com

References

Hide All
Baerlocher, C., McCusker, L., and Palatinus, L. (2007). “Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data”, Z. Kristalogr. 222, 4753.
Belsky, A., Hellenbrandt, M., Karen, V. L., and Luksch, P. (2002). “New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design”, Acta Crystallogr. B 58, 364369.
Bergerhoff, G. and Brown, I. D. (1987). “Crystallographic Databases”, Allen, F. H. et al. (Hrsg.) Chester, International Union of Crystallography.
de Jong, S. (1993). “SIMPLSR: an alternative approach to partial least squares regression”, Chemometr. Intell. Lab. Syst. 18, 251263.
Downs, R. T. and Hall-Wallace, M. (2003). “The American mineralogist crystal structure database”, Am. Mineral. 88, 247250.
Fuellmann, T., Witzke, T., and van Weeren, H. (2013). “Using XRD to cut CO2 ”, Int. Cem. Rev., September 2013, 4852.
Grazulis, S., Chateigner, D., Downs, R. T., Yokochi, A. T., Quiros, M., Lutterotti, L., Manakova, E., Butkus, J., Moeck, P., and Le Bail, A. (2009). “Crystallography open database – an open-access collection of crystal structures”, J. Appl. Crystallogr. 42, 726729.
Gražulis, S., Daškevič, A., Merkys, A., Chateigner, D., Lutterotti, L., Quirós, M., Serebryanaya, N. R., Moeck, P., Downs, R. T., and LeBail, A. (2012). “Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration”, Nucleic Acids Res. 40, D420D427.
Hill, R. J. and Howard, C. J. (1986). A Computer Program for Rietveld Analysis of Fixed Wavelength X-ray and Neutron Diffraction Patterns (Report M112). Australian Atomic Energy Commission Research.
ICDD PDF-4+ (2014), edited by Kabekkodu, Dr. Soorya, International Centre for Diffraction Data, Newtown Square, PA, USA.
König, U., Degen, Th., and Norberg, N. (submitted). “PLSR as a new XRD method for downstream processing of ores – Case study: Fe2+ determination in iron ore sinter”, Powder Diffr., (In press).
Le Bail, A., Duroy, H., and Fourquet, J. L. (1988). “Ab-initio structure determination of LiSbWO6 by x-ray powder diffraction”, Mater. Res. Bull. 23, 447.
Levenberg, K. (1944). “A method for the solution of certain non-linear problems in least squares”, Q. Appl. Math. 2, 164.
Lohninger, H. (1999). Teach/Me Data Analysis (Springer-Verlag, Berlin–New York–Tokyo).
Madsen, I. C., Scarlett, N. V. Y., Lachlan Cranswick, M. D., and Lwin, T. (2001). “Outcomes of the International Union of Crystallography Commission on Powder Diffraction Round Robin on quantitative phase analysis: samples 1a to 1 h”, J. Appl. Crystallogr. 34, 409.
Marquardt, D. W. (1963). “An algorithm for least-squares estimation of nonlinear parameters”, J. Soc. Ind. Appl. Math. 11, 431.
Matyi, R. J. and Baboian, R. (1986). “An X-Ray diffraction analysis of the patina of the statue of liberty”, Powder Diffr. 1, 299.
Oszlányi, G. and Sütő, A. (2004). “Ab initio structure solution by charge flipping”, Acta Crystallogr. A 60, 134141.
Oszlányi, G. and Sütő, A. (2005). “Ab intitio structure solution by charge flipping. II. Use of weak reflections”, Acta Crystallogr. A 61, 147152.
Palatinus, L. and Chapuis, G. (2007). “Superflip – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions”, J. Appl. Crystallogr., 40, 786790.
Pawley, G. S. (1981). “Unit-cell refinement from powder diffraction scans”, J. Appl. Crystallogr. 14, 357361.
Rietveld, H. M. (1967). “Line profiles of neutron powder-diffraction peaks for structure refinement”, Acta Crystallogr. 22, 151152.
Rietveld, H. M. (1969). “A profile refinement method for nuclear and magnetic structures”, J. Appl. Crystallogr. 2, 6571.
Scarlett, N. V. Y. and Madsen, I. C. (2006). “Quantification of phases with partial or no known crystal structure”, Powder Diffr. 21, 278284.
van Smalen, S., Palatinus, L., and Schneider, M. (2003). “The maximum entropy method in superspace”, Acta Crystallogr. A 59, 459469.
Villars, P., Cenzual, K., Daams, J. L. C., Hulliger, F., Massalski, T. B., Okamoto, H., Osaki, K., Prince, A., and Iwata, S. (Eds.) (2002). Pauling File, Binaries ed. (ASM International, Materials Park).
Villars, P., Berndt, M., Brandenburg, K., Cenzual, K., Daams, J., Hulliger, F., Massalski, T., Okamoto, H., Osaki, K., Prince, A., Putz, H., and Iwata, S. (2004). “The Pauling file, Binaries Edition”, J. Alloys Compd. 367, 293297.
Wiles, D. B. and Young, R. A. (1981). “A new computer program for Rietveld analysis of X-ray powder diffraction patterns”, J. Appl. Crystallogr. 14, 149151.
Wold, H. (1966). Estimation of principal components and related models by iterative least Squares. In Multivariate Analysis, edited by Krishnaiaah, P. R. (Academic Press, New York), pp. 391420.

Keywords

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed