Simulating Electron-excited Energy Dispersive X-ray Spectra with the NIST DTSA-II Open-source Software Platform

Published

June 22, 2022

Author(s)

Dale E. Newbury, Nicholas Ritchie

Abstract

NIST DTSA-II is a free, open access, and fully-documented comprehensive software platform for electron-excited X-ray microanalysis with energy dispersive spectrometry (EDS), including tools for quantification, measurement optimization, and spectrum simulation. EDS simulation utilizes a Monte Carlo electron trajectory simulation that includes characteristic and continuum X-ray generation, self-absorption, EDS window absorption, and energy-to-charge conversion leading to peak broadening. Spectra are simulated on an absolute basis considering electron dose and spectrometer parameters. Simulated and measured spectra agree within ±25% relative for K-shell and L-shell characteristic X-ray peaks from 1 – 11 keV, while the predicted M-shell intensity was found to exceed the measured value by a factor of 1.4 -2.2 from 1 – 3 keV. The X-ray continuum (bremsstrahlung) intensity agreed within ±10% over the photon energy range from 1 – 10 keV for elements from boron to bismuth. Simulated spectra can be used to develop analytical strategy, such as assessing detection of trace constituents.

Citation

MRS Advances

Pub Type

Journals

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Keywords

Electron-excited X-ray microanalysis, elemental analysis, energy dispersive spectrometry (EDS), EDS simulation, NIST DTSA-II software

Citation

Newbury, D. and Ritchie, N. (2022), Simulating Electron-excited Energy Dispersive X-ray Spectra with the NIST DTSA-II Open-source Software Platform, MRS Advances, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=934862 (Accessed October 8, 2025)