Python Packages with graphical user interface:

• LSS_Reader – A tool for reading and processing X-ray scattering data generated by a variety of detectors, including the Pilatus 100K, Pilatus 200K, Pilatus3X-CdTe-1M, APEX II CCD, and Vortex detectors. It converts raw images from area detectors into ready-for-analysis data.
• XModFit – Data fitting software for the following liquid surface scattering techniques: X-ray reflectivity (XR), grazing incidence X-ray diffraction (GIXD), X-ray fluorescence near total reflection (XFNTR), and grazing incidence X-ray off-specular scattering (GIXOS). The liquid surface scattering data extracted from raw detector images using the “LSS_Reader” can be directly imported into the “XModFit”.

These software packages are freely downloadable from ChemMatCARS GitHub page (https://github.com/chemmatcars/)

Some tutorials regarding liquid surface/interface data reduction and analyses are available on our YouTube channel (https://youtube.com/playlist?list=PLudqg5JUWKcqfTLmfClw5O5D2JCuxwpPk)

Contact Person: Wei Bu

• Pilatus-Tiff – Image format conversion software transforms Pilatus 1M data files, which are saved as tiff images, to Bruker sfrm format for further processing by users who own a Bruker APEXII software license.
• HPUtility – Corrects high pressure crystallography data for absorption.
• Amask – Generates software masks to eliminate scattering shadows from data to improve the accuracy of data integration.
• CMC3dis – Background removal and indexing software that provides functions to reconstruct the Ewald sphere from diffraction image frames, thus allowing for indexing of unit cell parameters and defining its orientation.

Additional software has been developed for data collection, especially for time resolved studies. At present, this additional software is intended for local use only.

Contact Person: Yu-Sheng Chen

NSF’s ChemMatCARS provide software suites ASWAXS data collection, reduction, visualization and analysis.

XAnoS (X-ray Anomalous Scattering Suite), for ASWAXS collection, reduction, visualization. The software, written in Python, includes:

• XAnoS_Collector – Sample alignment and ASWAXS data collection.
• XAnos_Reducer – Data reduction software with user-friendly Q-calibration and masking capabilities that can run simultaneously with data collection software for on-the-fly data reduction.
• XAnoS_Components – Performs processing functions, including averaging, background subtraction, and absolution scale normalization. Linear equation solvers to resolve ASAXS data into different scattering components.
• XAnoS_Batch_Processors_1 (&_ 2) – Performs background subtraction and absolute normalization in batch mode for all the data sets collected.

XModFit (X-ray Modeling and Fitting) is developed to model and analyze 1-D scattering data obtained from interfaces and bulk. The software includes functions to analyze ASWAXS data obtained from a variety of well-defined geometrical shapes like Spheres, Cylinders, Parallelepipeds, etc.

The software packages are freely available with installation instructions on ChemMatCARS GitHub page (https://github.com/chemmatcars/)

Contact Person: Mrinal Bera