scholarly journals An algorithm for the automatic deglitching of X-ray absorption spectroscopy data

2021 ◽  
Vol 28 (4) ◽  
Author(s):  
Samuel M. Wallace ◽  
Marco A. Alsina ◽  
Jean-François Gaillard
Keyword(s):  
Absorption Spectroscopy ◽  
Automatic Detection ◽  
Large Data ◽  
Large Data Sets ◽  
Data Sets ◽  
Spectroscopy Data ◽  
X Ray ◽  
X Ray Absorption ◽  
Arbitrary Selection ◽  
Selection Of

Analysis of X-ray absorption spectroscopy data often involves the removal of artifacts or glitches from the acquired signal, a process commonly known as deglitching. Glitches result either from specific orientations of monochromator crystals or from scattering by crystallites in the sample itself. Since the precise energy – or wavelength – location and the intensity of glitches in a spectrum cannot always be predicted, deglitching is often performed on a per spectrum basis by the analyst. Some routines have been proposed, but they are prone to arbitrary selection of spectral artifacts and are often inadequate for processing large data sets. Here, a statistically robust algorithm, implemented as a Python program, for the automatic detection and removal of glitches that can be applied to a large number of spectra, is presented. It uses a Savitzky–Golay filter to smooth spectra and the generalized extreme Studentized deviate test to identify outliers. Robust, repeatable, and selective removal of glitches is achieved using this algorithm.

SGTools: a suite of tools for processing and analyzing large data sets from in situ X-ray scattering experiments

2022 ◽  
Vol 55 (1) ◽  
Author(s):  
Nie Zhao ◽  
Chunming Yang ◽  
Fenggang Bian ◽  
Daoyou Guo ◽  
Xiaoping Ouyang
Keyword(s):  
Data Processing ◽  
Small Angle ◽  
Large Data ◽  
Large Data Sets ◽  
Data Sets ◽  
X Ray ◽  
Intensity Mapping ◽  
X Ray Scattering ◽  
Ray Scattering

In situ synchrotron small-angle X-ray scattering (SAXS) is a powerful tool for studying dynamic processes during material preparation and application. The processing and analysis of large data sets generated from in situ X-ray scattering experiments are often tedious and time consuming. However, data processing software for in situ experiments is relatively rare, especially for grazing-incidence small-angle X-ray scattering (GISAXS). This article presents an open-source software suite (SGTools) to perform data processing and analysis for SAXS and GISAXS experiments. The processing modules in this software include (i) raw data calibration and background correction; (ii) data reduction by multiple methods; (iii) animation generation and intensity mapping for in situ X-ray scattering experiments; and (iv) further data analysis for the sample with an order degree and interface correlation. This article provides the main features and framework of SGTools. The workflow of the software is also elucidated to allow users to develop new features. Three examples are demonstrated to illustrate the use of SGTools for dealing with SAXS and GISAXS data. Finally, the limitations and future features of the software are also discussed.

scholarly journals HERMES – a GUI-based software tool for pre-processing of X-ray absorption spectroscopy data from laboratory Rowland circle spectrometers

2022 ◽  
Vol 29 (1) ◽  
Author(s):  
Marco E. Seddon-Ferretti ◽  
Lucy M. Mottram ◽  
Martin C. Stennett ◽  
Claire L. Corkhill ◽  
Neil C. Hyatt
Keyword(s):  
Community Of Practice ◽  
Absorption Spectroscopy ◽  
Dead Time ◽  
Software Tool ◽  
Energy Scale ◽  
Data Sets ◽  
Data Handling ◽  
X Ray ◽  
X Ray Absorption ◽  
True Energy

HERMES, a graphical user interface software tool, is presented, for pre-processing X-ray absorption spectroscopy (XAS) data from laboratory Rowland circle spectrometers, to meet the data handling needs of a growing community of practice. HERMES enables laboratory XAS data to be displayed for quality assessment, merging of data sets, polynomial fitting of smoothly varying data, and correction of data to the true energy scale and for dead-time and leakage effects. The software is written in Java 15 programming language, and runs on major computer operating systems, with graphics implementation using the JFreeChart toolkit. HERMES is freely available and distributed under an open source licence.

Elucidation of structures and lithium environments for an organo-sulfur cathode

2019 ◽  
Vol 21 (34) ◽  
pp. 18667-18679
Author(s):  
Lisa Djuandhi ◽  
Neeraj Sharma ◽  
Bruce C. C. Cowie ◽  
Thanh V. Nguyen ◽  
Aditya Rawal
Keyword(s):  
Solid State ◽  
Absorption Spectroscopy ◽  
Solid State Nmr ◽  
Spectroscopy Data ◽  
Sulfur Cathode ◽  
X Ray ◽  
Depth Analysis ◽  
X Ray Absorption

In-depth analysis of solid state NMR, XRD and X-ray absorption spectroscopy data is used to detail the function of an organo-sulfur cathode.

scholarly journals Spectral Decomposition of X-ray Absorption Spectroscopy Datasets: Methods and Applications

Crystals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 664 ◽  
Author(s):  
Andrea Martini ◽  
Elisa Borfecchia
Keyword(s):  
Absorption Spectroscopy ◽  
Multivariate Curve Resolution ◽  
Beam Position ◽  
X Ray ◽  
External Variables ◽  
Spectral Profiles ◽  
X Ray Absorption ◽  
Further Development ◽  
Selection Of

X-ray absorption spectroscopy (XAS) today represents a widespread and powerful technique, able to monitor complex systems under in situ and operando conditions, while external variables, such us sampling time, sample temperature or even beam position over the analysed sample, are varied. X-ray absorption spectroscopy is an element-selective but bulk-averaging technique. Each measured XAS spectrum can be seen as an average signal arising from all the absorber-containing species/configurations present in the sample under study. The acquired XAS data are thus represented by a spectroscopic mixture composed of superimposed spectral profiles associated to well-defined components, characterised by concentration values evolving in the course of the experiment. The decomposition of an experimental XAS dataset in a set of pure spectral and concentration values is a typical example of an inverse problem and it goes, usually, under the name of multivariate curve resolution (MCR). In the present work, we present an overview on the major techniques developed to realize the MCR decomposition together with a selection of related results, with an emphasis on applications in catalysis. Therein, we will highlight the great potential of these methods which are imposing as an essential tool for quantitative analysis of large XAS datasets as well as the directions for further development in synergy with the continuous instrumental progresses at synchrotron sources.

Application of the Generalized 2D Correlation Analysis to Dynamic Near-Edge X-ray Absorption Spectroscopy Data

2005 ◽  
Vol 127 (6) ◽  
pp. 1906-1912 ◽  
Author(s):  
Peter Haider ◽  
Yuan Chen ◽  
Sangyun Lim ◽  
Gary L. Haller ◽  
Lisa Pfefferle ◽  
...  
Keyword(s):  
Correlation Analysis ◽  
Absorption Spectroscopy ◽  
Spectroscopy Data ◽  
X Ray ◽  
X Ray Absorption ◽  
2D Correlation Analysis

A new batch-processing data-reduction application for X-ray diffraction data

2006 ◽  
Vol 39 (2) ◽  
pp. 267-272 ◽  
Author(s):  
R. J. Davies
Keyword(s):  
Diffraction Data ◽  
Data Reduction ◽  
Large Data ◽  
Treatment Session ◽  
Large Data Sets ◽  
Data Series ◽  
Data Sets ◽  
X Ray Diffraction ◽  
X Ray ◽  
Software Application

Modern synchrotron radiation facility beamlines offer high-brilliance beams and sensitive area detectors. Consequently, experiments such as scanning X-ray microdiffraction can generate large data sets within relatively short time periods. In these specialist fields there are currently very few automated data-treatment solutions to tackle the large data sets produced. Where there is existing software, it is either insufficiently specialized or cannot be operated in a batch-wise processing mode. As a result, a large gap exists between the rate at which X-ray diffraction data can be generated and the rate at which they can be realistically analysed. This article describes a new software application to perform batch-wise data reduction. It is designed to operate in combination with the commonly usedFit2Dprogram. Through the use of intuitive file selection, numerous processing lists and a generic operation sequence, it is capable of the batch-wise reduction of up to 60 000 diffraction patterns during each treatment session. It can perform automated intensity corrections to large data series, perform advanced background-subtraction operations and automatically organizes results. Integration limits can be set graphically on-screen, uniquely derived from existing peak positions or globally calculated from user-supplied values. The software represents a working solution to a hitherto unsolved problem.

KEMP: A program script for automated biological x-ray absorption spectroscopy data reduction

2006 ◽  
Vol 77 (6) ◽  
pp. 063105 ◽  
Author(s):  
Malgorzata Korbas ◽  
Daniel Fulla Marsa ◽  
Wolfram Meyer-Klaucke
Keyword(s):  
Absorption Spectroscopy ◽  
Data Reduction ◽  
Spectroscopy Data ◽  
X Ray ◽  
X Ray Absorption
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