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

合作提案：ATREX - 用于矿物和环境科学的集成开源数据分析软件

基本信息

批准号：
1440005
负责人：
Przemyslaw Dera
金额：
$ 46.82万
依托单位：
University of Hawaii
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2014
资助国家：
美国
起止时间：
2014-09-01 至 2017-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1440005&HistoricalAwards=false
关键词：
Collaborative Proposal ATREX integrated open

项目摘要

Synchrotron radiation user facilities are critical resources which enable state-of-the-art research and training in mineralogy, mineral physics and environmental science. Access to these facilities 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.

同步辐射用户设施是关键资源，可以使矿物学，矿物质物理学和环境科学的最先进研究和培训。访问这些设施非常有竞争力，并且分配了用于实验的时间受到限制。实验的最流行和基本类型是X射线衍射，它产生有关矿物质和其他晶体固体的晶体结构，对称性，化学键合，组成和密度的信息。基于现代同步加速器的衍射实验通常是通过使用区域检测器进行的，在这种情况下，将数据记录为数字衍射图像。 Synchrotron实验中使用的技术会迅速提高数据收集的速度并产生大量实验数据，从而对数据分析提出了新的严重挑战。实验通常是由决策驱动的，并且需要至少部分的实时数据解释来指导实验者。提供此类实时分析功能的软件目前尚不可用。该提案是一项协作努力，旨在为这个科学界提供易于使用的工具和使用这些代码的培训机会。本项目着重于用于地球和环境科学的基于衍射的同步加速器研究的新型工具的组合，包括：（IM1）：（IM1）对自然和合成样品中知名阶段的结构确定和鉴定的新功能；（IM2）在固态动态过程的研究中开放实时分析的新可能性；（IM3）强大的贝叶斯对离群值，不确定性和缺失数据的分析；（IM4）创建新的免费高级工具，用于利用同步加速器研究中的可用矿物学数据库。 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将支持新型超快X射线成像探测器产生的新数据类型，为大规模数据集提供广泛的自动串行处理能力，并将允许实时数据分析，以进行时间约束的决策驱动的同步体实验。 ATREX将使用免费的美国矿物学晶体结构数据库包含数据库访问功能。