Apparatus and method for correcting for aberrations

1. A method for correcting a measured scattering pattern containing multiple significantly distant components and/or peaks for the effects of aberration influencing the component and/or peak shapes and/or positions, the method including:

i) inputting a measured pattern f(2θ) as a function of a parameter 2θ representing the scattering angle, and calculating a representation of the measured pattern f(2θ) in a space for applying corrections;

ii) obtaining a representation of an aberration function including a description of instrumental aberrations F inst depending on the parameter 2θ in the same space; and

iii) performing deconvolution of the calculated representation of f(2θ) to create an aberration corrected pattern f corr (2θ) to reduce the effects of aberrations in representation of f(2θ), including performing the deconvolution point by point for different values of the parameter 2θ using for each value of the parameter 2θ a respective representation of the aberration function F inst for a respective value of the parameter 2θ.

2. The method according to claim 1 wherein:

the space for applying corrections is Fourier space;

the representation of the measured pattern f(2θ) is a fourier series F exp ; and

the representation of the aberration function F inst is a Fourier series, the coefficients of the aberration function being a function of the parameter 2 θ.

3. The method according to claim 2 wherein the deconvolution to obtain the aberration corrected pattern f corr (2θ) for a particular value of the parameter 2θ is obtained by carrying out a modified inverse Fourier transform using the ratio obtained by dividing the F exp values by the respective values representing the aberration F inst obtained for the similar particular values of the parameter 2θ.

4. The method according to claim 2 wherein the deconvolution to obtain the aberration corrected pattern f corr (2θ) for a particular value of the parameter 2θ is obtained by carrying out a modified inverse Fourier transform using the F exp values multiplied by exp(−iΦ inst ) factors, where Φinst are the complex arguments of the Fourier coefficients F inst calculated for the similar particular values of the parameter 2θ.

5. The method depending on claim 3 where additional regularization or noise filtering or background subtraction is applied to F exp for carrying out the modified inverse Fourier transform.

6. The method according to claim 2 including obtaining the Fourier series representing the aberration F inst as a function of the parameter 2θ using measurements on reference materials.

7. The method according to claim 2 including obtaining the Fourier series representing the aberration F inst as functions of the parameter 2θ based on mathematical modelling of aberrations.

8. The method according to claim 7 including summing over the possible values of parameters influencing aberration, for example beam trajectories or energy spectrum in the measuring instrument to obtain the mathematical model of aberration.

9. The method according to claim 7 including summing over the possible values of parameters influencing aberration performed directly to sum the inputs to F inst values.

10. The method according to claim 2 where point by point Fourier deconvolution of the Fourier series F exp from the aberration representation F inst for the particular parameter 2θ is combined with deconvolution of multiple energy components structure modelled for the particular parameter 2θ range while multiple components structure associated with particular scattering instance say the single system of crystallographic planes.

11. The method according to preceding claim 1 further comprising placing a sample in X-ray apparatus; and measuring the X-ray pattern as a function of scattering angle or energy to obtain the measured pattern f(2θ).

12. The method according to claim 1 , comprising inputting measured pattern for a plurality of samples; calculating the aberration corrected pattern as a function of scattering angle or energy for each of the samples, and storing and/or analysing the aberration corrected patterns.

13. A method for pattern comparison or analysis, the method including:

correcting measured data using:

i) inputting a measured pattern f(2θ) as a function of a parameter 2θrepresenting the scattering angle, and calculating a representation of the measured pattern f(2θ) in a space for applying corrections;

ii) obtaining a representation of an aberration function including a description of instrumental aberrations F inst depending on the parameter 2θ in the same space; and

iii) performing deconvolution of the calculated representation of f(2θ) to create an aberration corrected pattern f corr (2θ) to reduce the effects of aberrations in representation of f(2θ), including performing the deconvolution point by point for different values of the parameter 2θ using for each value of the parameter 2θ a respective representation of the aberration function F inst for a respective value of the parameter 2θ, and using a convolution based method to simulate similarity of devices used for the measurements.

14. A method for pattern comparison including correcting measured data using:

i) inputting a measured pattern f(2θ) as a function of a parameter 2θ representing the scattering angle, and calculating a representation of the measured pattern f(2θ) in a space for applying corrections;

ii) obtaining a representation of an aberration function including a description of instrumental aberrations F inst depending on the parameter 2θ in the same space; and

iii) performing deconvolution of the calculated representation of f(2θ) to create an aberration corrected pattern f corr (2θ) to reduce the effects of aberrations in representation of f(2θ), including performing the deconvolution point by point for different values of the parameter 2θ using for each value of the parameter 2θ a respective representation of the aberration function F inst for a respective value of the parameter 2θ,

and a convolution based method to simulate similarity of samples properties as density or sample layout.

15. A computer program product comprising a computer readable medium having computer executable program code thereon, the computer executable program code comprising:

i) program code for inputting a measured pattern f(2θ) as a function of a parameter 2θ representing the scattering angle, and calculating a representation of the measured pattern f(2θ) in a space for applying corrections;

ii) program code for obtaining a representation of an aberration function including a description of instrumental aberrations F inst depending on the parameter 2θ in the same space; and

iii) program code for performing deconvolution of the calculated representation of f(2θ) to create an aberration corrected pattern f corr (2θ) to reduce the effects of aberrations in representation of f(2θ), including performing the deconvolution point by point for different values of the parameter 2θ using for each value of the parameter 2θ a respective representation of the aberration function F inst for a respective value of the parameter 2θ.

16. An apparatus comprising:

a source for emitting a beam;

a sample stage for mounting a sample;

a detector for measuring rays scattered from the sample to obtain a measured pattern f(2θ), as a function of a parameter 2θ representing the scattering angle; an output for outputting a corrected output scattering pattern as a function 2θ; wherein the apparatus includes a correction device arranged:

i) to calculate a representation of the measured pattern f(2θ) in a space for applying corrections;

ii) to obtain a representation of an aberration function including a description of instrumental aberrations F inst depending on the parameter 2θ in the same space; and

iii) to perform deconvolution of the calculated representation of f(2θ) to create an aberration corrected pattern f corr (2θ) to reduce the effects of aberrations in representation of f(2θ), including performing the deconvolution point by point for different values of the parameter 2θ using for each value of the parameter 2θ a respective representation of the aberration function F isnt for a respective value of the parameter 2θ.

17. The apparatus according to claim 16 where the representation F isnt is a Fourier series and the correction device is arranged to calculate the aberration corrected pattern by modified inverse Fourier transform using the ratio obtained by dividing the representation F exp by the respective value in the series representing the aberration F isnt for the particular scattering angle 2θ.

18. The apparatus according to claim 16 wherein where the series F isnt is a Fourier series and the correction device is arranged to calculate the corrected output pattern by carrying out a modified inverse Fourier transform using the F exp values multiplied by exp(−iΦ inst ) factors, where Φisnt are the complex arguments of the Fourier coefficients F isnt calculated for the similar particular values of 2θ.

19. The apparatus according to claim 16 wherein the representation F isnt is predetermined and stored in the correction device.

20. The apparatus according to claim 16 wherein the apparatus is X-ray scattering apparatus or x-ray diffraction apparatus, the source being an X-ray source and the detector being an X-ray detector.

21. The apparatus according to claim 16 wherein the apparatus uses the correction device to automatically deliver the corrected output scattering pattern having reduced aberration as the output.

22. The apparatus according to claim 21 further comprising a computer arranged to process the output scattering pattern having reduced aberration and to carry out subsequent data analysis including at least one of: indexing the unit cell; fitting the output scattering pattern to at least one scattering profile; phase analysis; line profile analysis; structure refinement; structure determination; stress and texture analysis, and a method of analysis of small angle scattering data.

23. An apparatus comprising:

i) a database containing scattering patterns corrected by a method including the steps of:

i) inputting a measured pattern f(2θ) as a function of a parameter 2θ representing the scattering angle, and calculating a representation of the measured pattern f(2θ) in a space for applying corrections;

ii) obtaining a representation of an aberration function including a description of instrumental aberrations F isnt depending on the parameter 2θ in the same space; and

iii) performing deconvolution of the calculated representation of f(2θ) to create an aberration corrected pattern f corr (2θ) to reduce the effects of aberrations in representation of f(2θ), including performing the deconvolution point by point for different values of the parameter 2θ using for each value of the parameter 2θ a respective representation of the aberration function F isnt for a respective value of the parameter 2θ,and

ii) analyzing means for analyzing the data from the database including at least one of carrying out arithmetic operations, comparison, search-match analysis, and cluster analysis.