• User-friendly tools grouped in tabs
• Batch job to manage fifty diffractograms simultaneously.
• Input data format compatibility (Bruker Raw, Philips RD, UXD, UDX, UDF, POW, GSA, Xpert, Cerius GRF, x-y, PLV, XYe (Mercury), Sietronic (cpi), Seifert(nja), MDI, Rigaku (rig), Chemin images of Curiosity Mars Rover only in XPowder12…).
• Automatic background subtraction.
• Data smoothing (Exponential and Fourier filtering).
• Free Δ2θº step choice.
• Reciprocal space histogram generation from common ‘2θº/counts’ format.
• Kα2 and Kβ stripping.
• Linear and non-linear 2θ offset corrections using internal standard or harmonic methods.
• Unit-cell refinement and space-group determination tools.
• Undo / redo / reload / unload.
• Pattern merging.
• Thermal coefficients.
• Plots: Single patterns, Pile and 2D maps
This software can access several databases.
• AMSCD free Mineral database.
• COD. Full Crystallographic Open Database (NEW How to create your own free diffractogram database)
• PDF2.DAT database of the ‘The International Centre for Diffraction Data (ICDD)’.
• P2D2 (Predicted Powder Diffraction Database).The P2D2 free database currently includes twelve text files, each one with approximately 100000 framework structure compounds, which can be automatically indexed by XPowder, individually or combined for search-match analysis.
• Custom databases directly created by the user or imported from other databases (“My database”).
Databases are not included in XPowder setup programs and they have to be acquired by user.
• Search/Match phase identification using the ICDD Powder Diffraction File (PDF2), AMCSD, P2D2 and Customized databases.
• Display stick, hkl-index and information for database patterns.
• Boolean searching [(Name (And, And, And) + Chemical (And, Or, Not] + subfiles + pdf2 deleted patterns) or AMCSD code.
• LS pattern experimental patterns fitting to database crystalline records. Intensities and some parameters ( i.e. peak position and absorption correction) are fitted. XPowderX applies Normalized Methods using RIR (Reference Intensity Ratio) database values or customized PIR (Pattern Reference Intensity) measured values.
• The relative mixtures of full-profile from experimental or calculated diffractograms of pure phases are used to simulate that of the problem sample using minimal squares methods. Scale factor is calculated using Normalized PIR Methods. Intensities are corrected by some fitting parameters, i.e. Single Peak Displacements, 2θ Zero-Shift, Profile Broadening and Absorption. Result includes Components, Computed patterns, Difference diffractogram and compositional table.
In both methods According R-Factor and Standard deviations are computed.
Other software by the same author
REFERENCE for SmART_scan
J. Daniel Martin-Ramos a, Giacomo Chiari b (2019) SmART_scan: A method to produce composition maps using any elemental, molecular and image data – 05/09/19. Doi : 10.1016/j.
a Departamento de Mineralogia y Petrologia, Universidad de Granada, Granada, Spain.
b Getty Conservation Institute, (retired) Via S. Tommaso 29, 10121 Torino, Italy.