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| 1 | Automated generation and ensemble-learned matching of X-ray absorption spectra显示文摘X-ray absorption spectroscopy(XAS)is a widely used materials characterization technique to determine oxidation states,coordination environment,and other local atomic structure information.Analysis of XAS relies on comparison of measured spectra to reliable reference spectra.However,existing databases of XAS spectra are highly limited both in terms of the number of reference spectra available as well as the breadth of chemistry coverage.In this work,we report the development of XASdb,a large database of computed reference XAS,and an Ensemble-Learned Spectra IdEntification(ELSIE)algorithm for the matching of spectra.XASdb currently hosts more than 800,000 K-edge X-ray absorption near-edge spectra(XANES)for over 40,000 materials from the open-science Materials Project database.We discuss a high-throughput automation framework for FEFF calculations,built on robust,rigorously benchmarked parameters.FEFF is a computer program uses a real-space Green’s function approach to calculate X-ray absorption spectra.We will demonstrate that the ELSIE algorithm,which combines 33 weak“learners”comprising a set of preprocessing steps and a similarity metric,can achieve up to 84.2% accuracy in identifying the correct oxidation state and coordination environment of a test set of 19 K-edge XANES spectra encompassing a diverse range of chemistries and crystal structures.The XASdb with the ELSIE algorithm has been integrated into a web application in the Materials Project,providing an important new public resource for the analysis of XAS to all materials researchers.Finally,the ELSIE algorithm itself has been made available as part of veidt,an open source machine-learning library for materials science. | Chen Zheng Kiran Mathew Chi Chen Yiming Chen Hanmei Tang Alan Dozier Joshua J.Kas Fernando D.Vila John J.Rehr Louis F.J.Piper Kristin A.Persson Shyue Ping Ong | 2018 | npj Computational Materials2018，，1： | 3 |
| 2 | Retrieval of subpixel snow-covered area and grain size from imaging spectrometer data显示文摘 | Thomas H. Painter Jeff Dozier Dar A. Roberts Robert E. Davis Robert O. Green | 2003 | Remote Sensing of Environment2003，，1： | 2 |
| 3 | Teeth-number synthesis of a multispeed planetary transmission using an estimation of distribution algorithm 显示文摘 | Simionescu P A Beale D Dozier G V | 2006 | Journal of Mechanical Design2006，128，1： | 1 |
| 4 | Early growth and environmental implication of dietary zinc and copper concentrations and sources of broiler chicks显示文摘 | Dozier W A Davis A J Feeeman M E | 2003 | British Poultry Science2003，44，： | 1 |
| 5 | Dietary apparent metabo lizable energy and amino acid density effects on growth and carcass traits of heavy broilers显示文摘 | Dozier W A Corzo A Kidd M T | 2007 | J ApplPoult Res2007，16，： | 1 |
| 6 | A generalized split-window algorithm for retrieving land surface temperature from space显示文摘 | Wan Z Dozier J | 1996 | IEEE Trans Geosci Remote Sens1996，34，4： | 1 |
| 7 | Identification of cold acclimated genes in leaves of Citrus unshiu by mRNA differential display显示文摘 | LANG P ZHANG C K EBEL R C DANE F DOZIER W A | 2005 | Gene2005，359，： | 1 |
| 8 | Growth responses of male broilers subjected to in- creasing air velocities at high ambient temperatures and a high dew point 显示文摘 | DOZIER W R 3rd LOTT B D BRANTON S L | 2005 | Poultry Science2005，84，6： | 1 |
| 9 | Rapid calculation of terrain parameters for radiation modeling from digital elevation data显示文摘 | Dozier J Frew J | 1990 | IEEE Transaction on Geoscience and Remote Sensing1990，28，5： | 1 |
| 10 | Growth responses of male broilers subjected to high air velocity for either twelve or twenty-four hours from thirty-seven to fifty-one days of age 显示文摘 | DOZIER W A Ill PURSWELL J L BRANTON S L | 2006 | The Journal of Applied Poultry Research2006，15，3： | 1 |
| 11 | Comparisons of male and female broiler responses to dietary threonine from 42 to 56 days of age显示文摘 | Dozier W A Moran Jr E T Kidd M T | 2001 | J ApplPoult Res2001，10，： | 1 |
| 12 | Di- gestible lysine requirements of male and female broil- ers from fourteen to twenty-eight days of age 显示文摘 | DOZIER W A 111 CORZO A KIDD M T | 2009 | Poultry Science2009，88，： | 1 |
| 13 | Ovarian pregnancy after in vitro fertilization显示文摘 | Trolice MP Dozier SC | | 0，，02： | 1 |
| 14 | Boundary zone cortical atrophy (BZCA) in cadaver显示文摘 | McGraw C Parker J Dozier A | | 0，，： | 1 |
| 15 | Snow Mapping in Alpine Regines with Synthetic Aperture Radar 显示文摘 | Jiachen S Dozier J Rott H | 1994 | IEEE Transaction on Geoscience and Remote sensing1994，32，1： | 1 |
| 16 | A Generalized Split-window Algorithm for Retrieving Land-surface Temperature from Space显示文摘 | Wan Z Dozier J | 1996 | IEEE Transactions on Geoscience and Remote Sensing1996，34，： | 1 |
| 17 | Spectral signature of alpine snow cover from he landsat thematic mapper 显示文摘 | DOZIER J | 1989 | Remote Sensing of Environment1989，28，： | 1 |
| 18 | A generalized split-window algorithm for retrieving land-surface temperature from space 显示文摘 | Wan Z Dozier J | 1996 | IEEE Transactions on Geoscience and Remote Sensing1996，34，4： | 1 |
| 19 | Sinus tarsi syndrome 显示文摘 | Dozier TJ Figueroa RT Kalmar J | 2001 | JLa State Med Soc2001，153，： | 1 |
| 20 | Otologic manifestations of malignant osteopetrosis显示文摘 | Dozier TS Duncan IM Klein AJ | | 0，，04： | 1 |
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