Residual-based localization and quantification of peaks in X-ray diffractograms

DOI10.1214/08-AOAS181MaRDI QIDQ958320zbMATH OpenOpenAlexFDO

Authors M. Meise, D. Mergel, Laurie Davies, Ursula Gather, Thoralf Mildenberger

Publication date 3 December 2008

Published in The Annals of Applied Statistics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0711.3687

zbMATH Keywords

confidence regionsnonparametric regressionpeak detectionthin film physicsX-ray diffractometry

Mathematics Subject Classification ID

Nonparametric regression and quantile regression (62G08) Applications of statistics to physics (62P35) Statistical mechanics of crystals (82D25) Applications of statistical mechanics to specific types of physical systems (82D99)

Abstract: We consider data consisting of photon counts of diffracted x-ray radiation as a function of the angle of diffraction. The problem is to determine the positions, powers and shapes of the relevant peaks. An additional difficulty is that the power of the peaks is to be measured from a baseline which itself must be identified. Most methods of de-noising data of this kind do not explicitly take into account the modality of the final estimate. The residual-based procedure we propose uses the so-called taut string method, which minimizes the number of peaks subject to a tube constraint on the integrated data. The baseline is identified by combining the result of the taut string with an estimate of the first derivative of the baseline obtained using a weighted smoothing spline. Finally, each individual peak is expressed as the finite sum of kernels chosen from a parametric family.

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Cites work

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Cited in

(7)

• On the estimation of variance parameters in non-standard generalised linear mixed models: application to penalised smoothing
• Quantifying the cost of simultaneous non-parametric approximation of several samples
• diffractometry
• Comment on ``Local quantile regression
• Locally adaptive image denoising by a statistical multiresolution criterion
• Sums of smooth exponentials to decompose complex series of counts
• Detecting the Guttman effect with the help of ordinal correspondence analysis in synchrotron X-ray diffraction data analysis

Describes a project that uses

Uses Software

• ftnonpar

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