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XAFSmass : A program for calculating the optimal mass of XAFS samples

Klementiev, K. LU and Chernikov, Roman (2016) In Journal of Physics: Conference Series 712(1).
Abstract

We present a new implementation of the XAFSmass program that calculates the optimal mass of XAFS samples. It has several improvements as compared to the old Windows based program XAFSmass: 1) it is truly platform independent, as provided by Python language, 2) it has an improved parser of chemical formulas that enables parentheses and nested inclusion-to-matrix weight percentages. The program calculates the absorption edge height given the total optical thickness, operates with differently determined sample amounts (mass, pressure, density or sample area) depending on the aggregate state of the sample and solves the inverse problem of finding the elemental composition given the experimental absorption edge jump and the chemical... (More)

We present a new implementation of the XAFSmass program that calculates the optimal mass of XAFS samples. It has several improvements as compared to the old Windows based program XAFSmass: 1) it is truly platform independent, as provided by Python language, 2) it has an improved parser of chemical formulas that enables parentheses and nested inclusion-to-matrix weight percentages. The program calculates the absorption edge height given the total optical thickness, operates with differently determined sample amounts (mass, pressure, density or sample area) depending on the aggregate state of the sample and solves the inverse problem of finding the elemental composition given the experimental absorption edge jump and the chemical formula.

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author
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publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physics: Conference Series
volume
712
issue
1
article number
012008
publisher
IOP Publishing
external identifiers
  • scopus:84978699366
ISSN
1742-6588
DOI
10.1088/1742-6596/712/1/012008
language
English
LU publication?
yes
id
f6fa263c-08b5-4e54-bb84-3541858b4c39
date added to LUP
2017-02-17 08:25:18
date last changed
2025-04-04 15:19:49
@article{f6fa263c-08b5-4e54-bb84-3541858b4c39,
  abstract     = {{<p>We present a new implementation of the XAFSmass program that calculates the optimal mass of XAFS samples. It has several improvements as compared to the old Windows based program XAFSmass: 1) it is truly platform independent, as provided by Python language, 2) it has an improved parser of chemical formulas that enables parentheses and nested inclusion-to-matrix weight percentages. The program calculates the absorption edge height given the total optical thickness, operates with differently determined sample amounts (mass, pressure, density or sample area) depending on the aggregate state of the sample and solves the inverse problem of finding the elemental composition given the experimental absorption edge jump and the chemical formula.</p>}},
  author       = {{Klementiev, K. and Chernikov, Roman}},
  issn         = {{1742-6588}},
  language     = {{eng}},
  number       = {{1}},
  publisher    = {{IOP Publishing}},
  series       = {{Journal of Physics: Conference Series}},
  title        = {{XAFSmass : A program for calculating the optimal mass of XAFS samples}},
  url          = {{http://dx.doi.org/10.1088/1742-6596/712/1/012008}},
  doi          = {{10.1088/1742-6596/712/1/012008}},
  volume       = {{712}},
  year         = {{2016}},
}