Collection Citation
| Collection Title | XAFS Model Compound Library | ||
| Collection Creator/PI | Newville, Matthew | ||
| Collection Sponsor | USDOE | ||
| Other Sponsors | Lawrence Livemore National Laboratory (LLNL) | ||
| DOE Scientific User Facility | Advanced Photon Source (APS) | ||
| Other Related Organizations | University of Chicago; Argonne National Laboratory (ANL); University of Washington (UW); Stanford Synchrotron Radiation Laboratory (SSRL) | ||
| Main Content Type | Numeric Files/Datasets; Specialized Mix | ||
| Subject Categories | 36 - MATERIALS SCIENCE | ||
| Keywords | CARS; ATOMS; FEFF; XAFS; Crystallographic data; Compounds | ||
| Description | The XAFS Model Compound Library contains XAFS data on model compounds. The XAFS data is fairly well-documented, and has been processed from raw data files from the beamlines into XAFS spectra. No smoothing, averaging, or deglitching has been done on any of the files, but the files are consistently formatted. The term “model” compounds refers to compounds of homogeneous and well-known crystallographic or molecular structure. Each data file in this library has an associated atoms.inp file that can be converted to a feff.inp file using the program ATOMS. (See the related Searchable Atoms.inp Archive at http://cars9.uchicago.edu/~newville/adb/ or the related DOE Data Explorer record DDE00289) This Library exists because XAFS data on model compounds is useful for several reasons, including comparing to unknown data for "fingerprinting" and testing calculations and analysis methods. The collection here is currently limited, but is growing. The focus to date has been on inorganic compounds and minerals of interest to the geochemical community. [Copied, with editing, from http://cars9.uchicago.edu/~newville/ModelLib/](Specialized Interface) | ||
| DDE | DDE00290 |
