In-situ energy calibration of SSRF macromolecular crystallography beamline using powder diffraction

In-situ energy calibration of SSRF macromolecular crystallography beamline using powder diffraction 1 2 first-author 1 1 1 1 1 1 1 1 1 1 corresp Corresponding author. E-mail address: hejianhua@sinap.ac.cn Corresponding author. E-mail address: hejianhua@sinap.ac.cn hejianhua@sinap.ac.cn Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China Graduate University of Chinese Academy of Sciences, Beijing 100049, China Graduate University of Chinese Academy of Sciences, Beijing 100049, China For X-ray powder diffraction spectra collected by an area detector of MarCCD on macromolecular crystallography beamline of SSRF, an energy calibration method was developed using LaB 6 (660a) powder diffraction for in-situ rapid energy calibration of the X-rays without changing the experimental conditions. The intensity of each diffraction ring was integrated, and the accurate peak positions were fitted by Pseudo-Voigt function model. The sample's interplanar spacing for XRD analysis and the calibrated energy were obtained by the PCPDFWIN code and by fitting all the energies with the least-square method. The exposure time and the sample–to-detector distance were found no effect on accuracy of the energy calibration, and the in-situ energy calibration could be done with an accuracy of better than 0.4‰ in 7–18 keV. This method is applicable to other X-ray beamlines. X-ray Energy calibration Powder diffraction Beamline References Cross J O , Frenkel A I . Rev Sci Instrum , 1999 , 70 : 38 - 40 . Rev Sci Instrum Acrivos J V , Hathaway K , Reynolds J , et al . Rev Sci Instrum , 1982 , 53 : 575 - 581 . Rev Sci Instrum Arthur J . Rev Sci Instrum , 1989 , 60 : 2062 - 2063 . Rev Sci Instrum Nicholas A , Rae, M , et al . Nucl Instrum Meth Phys Res, Sect. A , 2010 , 619 : 147 - 149 . Nucl Instrum Meth Phys Res, Sect. A Xu C L . Synchrotron Radiat Opt Eng 262-263 . Synchrotron Radiat Opt Eng 262-263 Lu Q L , Min G H , Yu H S . Mater Rev , 2009 , 19 : 5 - 7 . Mater Rev Norby P . J Appl Cryst , 1997 , 30 : 21 - 30 . J Appl Cryst Appl J , Flemming R L . J Appl Cryst , 2005 , 38 : 757 - 759 . J Appl Cryst Young R A , Wiles D B . J Appl Cryst , 1982 , 15 : 430 - 438 . J Appl Cryst 10.13538/j.1001-8042/nst.21.321-324 Supported by Shanghai Natural Science Foundation (No.08JC1422500) ; National Natural Science Foundation of China (No.10774155) 2010-05-17 2010-12-20 2021-01-19 2010 Nuclear Science and Techniques 06 21