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A two-dimensional scattering spectrum calculation method and system based on saxs technology
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A calculation method and technology of a calculation system, applied in the field of data calculation and fitting, can solve the problems of time-consuming calculation and fitting, large amount of data, complex theoretical calculation, etc., and achieve the effect of improving calculation time and reducing data volume
Active Publication Date: 2019-10-01
INST OF CHEM CHINESE ACAD OF SCI +1
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Problems solved by technology
[0003] The SAXS test is simple, but the data analysis is complex. Although after years of research, the theoretical analysis method of SAXS is still not perfect
The complexity of SAXS model processing and the difficulty of data analysis have become the main bottleneck and one of the key scientific issues affecting its wide application
In the fitting process of two-dimensional SAXS scattering spectrum analysis, not only the theoretical calculation is complicated, but also the calculation and fitting process is very time-consuming due to the large amount of data
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Embodiment 1
[0059] A) various corrections are carried out to the obtained scatter spectrum;
[0060] B) take the scattering intensity I=70 as the contour of the scattering spectrum;
[0061] C) Specify 4 scatter vectors Q 1 =0.02, Q 2 =0.03, Q 3 =0.04, Q 4 =0.05, and draw a circle;
[0062] D) The intersection point of the circle and the contour line is defined as a feature point;
[0063] E) During full-spectrum fitting, feature point matching is performed first, and then parameters are adjusted in a specific value range to perform full-spectrum fitting to speed up calculation.
Embodiment 2
[0065] A) various corrections are carried out to the obtained scatter spectrum;
[0066] B) take the scattering intensity I=100 as the contour of the scattering spectrum;
[0067] C) Specify 4 scatter vectors Q 1 =0.025,Q 2 =0.035,Q 3 =0.045,Q 4 =0.055, and draw a circle;
[0068] D) The intersection point of the circle and the contour line is defined as a feature point;
[0069] E) During full-spectrum fitting, feature point matching is performed first, and then parameters are adjusted in a specific value range to perform full-spectrum fitting to speed up calculation.
Embodiment 3
[0071] A) various corrections are carried out to the obtained scatter spectrum;
[0072] B) take the scattering intensity I=150 as the contour of the scattering spectrum;
[0073] C) Specify 4 scatter vectors Q 1 =0.03, Q 2 =0.035,Q 3 =0.043,Q 4 =0.051, and draw a circle;
[0074] D) The intersection point of the circle and the contour line is defined as a feature point;
[0075] E) During full-spectrum fitting, feature point matching is performed first, and then parameters are adjusted in a specific value range to perform full-spectrum fitting to speed up calculation.
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Abstract
The invention relates to a two-dimensional scattering spectrum calculation method based on SAXS technology. The method includes: a quadrant selection step: utilizing the characteristics of SAXS itselfto perform simplification, and based on the symmetry of an SAXS scattering spectrum, selecting one quadrant therefrom for matching; a characteristic point extraction step: extracting the characteristic point of the SAXS scattering spectrum within the quadrant; a scattering spectrum screening step: screening the SAXS scattering spectrum within the quadrant according to the extracted characteristicpoint; and a total scattering spectrum screening step: based on the symmetry of the SAXS scattering spectrum, generating a whole SAXS scattering spectrum from the SAXS scattering spectrum within thequadrant. The invention also presents a two-dimensional scattering spectrum computing system based on SAXS technology. According to the characteristics of SAXS itself, the method and system provided by the invention only need to match one quadrant, reduce the data size of computation fitting while reserving enough information amount, and effectively improve the computation time of two-dimensionalscattering spectrum.
Description
technical field [0001] The invention relates to a data calculation and fitting method, in particular to a two-dimensional scattering spectrum calculation method and system based on SAXS technology. Background technique [0002] Small-angle X-ray scattering (SAXS) is a non-destructive method for analyzing micro-nano structures. It is an electron coherent scattering phenomenon that occurs in a small angle range near the X-ray direction. It comes from the difference in electron density inside the sample. An important means of the structure of matter within one to several hundred nanometers). Different from X-ray diffraction analysis of crystal structure, SAXS is suitable for analyzing the structural characteristics of amorphous materials at relatively low resolution, and is widely used to analyze the structure size, ratio, and Surface, pore size distribution, interface information, etc. SAXS is suitable for a wide range of samples, including dry, wet, and gaseous samples. Com...
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