Collaborative Proposal: ATREX - integrated open source data analysis software for mineral and environmental sciences

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Synchrotron radiation user facilities are critical resourcces which enable state-of-the-art research and training in mineralogy, mineral physics and environmental science. Access to these facilties is very competitive and time allocated for experiments is constrained. The most popular and fundamental type of experiment is X-ray diffraction, which produces information on crystal structure, symmetry, chemical bonding, composition and density of minerals and other crystalline solids. Modern synchrotron-based diffraction experiments are typically conducted with the use of area detectors, in which case the data is recorded as digital diffraction images. Technology used in synchrotron experiments evolves rapidly increasing the speed of the data collection and producing massive volumes of experimental data, posing new serious challenges for data analysis. The experiments are often decision-driven, and require at least partial real time data interpretation to guide the experimenter. Software offering such real time analysis capabilities is currently not available. This proposal is a collaborative effort to provide this scientific community with easily accessible tools and training opportunities for using these codes.This project focuses on a combination of novel tools for diffraction-based synchrotron research in Earth and environmental sciences including: (IM1) New capabilities for structure determination of unknown phases and identification of known phases in natural and synthetic samples; (IM2) Opening new possibilities for real time analysis in studies of solid state dynamic processes; (IM3) Robust Bayesian analysis of outliers, uncertainties and missing data; and (IM4) Creation of new free advanced tools for utilizing the available mineralogical database in synchrotron research. Utilizing a combination of existing, well-tested and widely used software components developed in the Interactive Data Language , Python, the project creates a new integrated multiplatform, open-source Python software package ATREX (Advanced Tools for Research in Extreme Xtallography), with unique capabilities to process diffraction image data from samples in all forms from glasses and melts, bulk powders, though coarse multi grains, to single crystals, which will support new data types produced by novel ultrafast X-ray imaging detectors, offer extensive automated serial processing capabilities for massive data sets and will allow real time data analysis for time-constrained decision-driven synchrotron experiments. ATREX will include database access capabilities utilizing the free American Mineralogist Crystal Structure Database.