NIST X-ray Photoelectron Spectroscopy Database XPS contains over 33,000 data records that can be used for the identification of unknown lines, retrieval of data for selected elements (binding energy, Auger kinetic energy, chemical shift, and surface or interface core-level shift), retrieval of data for selected compounds (according to chemical name, selected groups of elements, or chemical classes), display of Wagner plots, and retrieval of data by scientific citation. For the newer data records, additional information is provided on the specimen material, the conditions of measurement, and the analysis of the data. Version 5.0 includes the addition of Digital Object Identifiers (DOI) to each of the citations. Additionally, Version 5.0 has new features including chemical shift plots, custom-built components for displaying both formatted molecular formulas and formatted spectral lines, and spectral sorting functions of photoelectron lines and Auger Parameters.

NIST X-ray Photoelectron Spectroscopy Database XPS contains over 33,000 data records that can be used for the identification of unknown lines, retrieval of data for selected elements (binding energy, Auger kinetic energy, chemical shift, and surface or interface core-level shift), retrieval of data for selected compounds (according to chemical name, selected groups of elements, or chemical classes), display of Wagner plots, and retrieval of data by scientific citation. For the newer data records, additional information is provided on the specimen material, the conditions of measurement, and the analysis of the data. Version 4.1 contains new reference photoelectron binding energies, reference Auger-electron kinetic energies, and reference Auger parameters for many elemental solids. These reference energies were derived from analyses of Handbook data [C. J. Powell, J. Electron Spectrosc. Relat. Phenom. 185, 1 (2012)] and are used in calculations of chemical shifts.

The NIST Database for the Simulation of Electron Spectra for Surface Analysis (SESSA) can be used to simulate Auger-electron spectra and X-ray photoelectron spectra of nanostructures such as islands, lines, spheres, and layered spheres on surfaces. As for earlier versions, such simulations can be performed for multilayer films. Users can specify the compositions and dimensions of each material in the sample structure as well as the measurement configuration. The database contains extensive physical data needed for quantitative interpretations of observed spectra. A more detailed description of SESSA has been published [W. Smekal, W. S. M. Werner, and C. J. Powell Surf. Interface Anal. 37, 1059 (2005)].

The NIST Electron Inelastic-Mean-Free-Path Database provides values of electron inelastic mean free paths (IMFPs) principally for use in surface analysis by Auger-electron spectroscopy and X-ray photoelectron spectroscopy. The database includes IMFPs calculated from experimental optical data and IMFPs measured by elastic-peak electron spectroscopy. If no calculated or measured IMFPs are available for a material of interest, values can be estimated from the predictive IMFP formulae of Tanuma et al. and of Gries. IMFPs are available for electron energies between 50 eV and 10,000 eV although most of the available data are for energies less than 2,000 eV. A critical review of calculated and measured IMFPs has been published [C. J. Powell and A. Jablonski, J. Phys. Chem. Ref. Data 28, 19 (1999)].

• Note that this SRD is superseded by SRD 64 Version 4.0. *The NIST Electron Elastic-Scattering Cross-Section Database provides values of differential elastic-scattering cross sections, total elastic-scattering cross sections, phase shifts, and transport cross sections in electron-atom scattering for elements with atomic numbers from 1 to 96 and for electron energies between 50 eV and 300 keV (in steps of 1 eV). Knowledge of elastic-scattering effects is important for the development of theoretical models for quantitative analysis by Auger-electron spectroscopy, X-ray photoelectron spectroscopy, electron microprobe analysis, and analytical electron microscopy. These data are also needed for modeling of electron transport in radiation dosimetry, electron-beam lithography, and interactions of ionizing radiation with matter. The database is designed to facilitate simulations of electron transport for these and similar applications in which electron energies from 50 eV to 300 keV are utilized.An analysis of available elastic-scattering cross-section data has been published [A. Jablonski, F. Salvat, and C. J. Powell, J. Phys. Chem. Ref. Data 33, 409 (2004)].

This dataset supports the manuscript " Interface formation and Schottky barrier height for Y, Nb, Au, and Pt on Ge as determined by hard x-ray photoelectron spectroscopy", and consists of two parts: (1) hard X-ray photoelectron spectroscopy (HAXPES) results from Ag, Pt, Y, Nb reference samples, and the heterojunction of these metals on Ge. (2) Input and results of density functional theory (DFT) calculations om the total and angular-momentum-projected density of states of Ge.

EDS spectra measured at E0 = 5 keV for 75 materials are provided along with the standards used for quantification with the NIST DTSA-II software for electron-excited X-ray microanalysis with energy dispersive spectrometry.The data sets are organized according to the analytical instrument platform used, and an EDS detector configuration appropriate to each EDS spectrometer is provided . Each folder contains spectra for that specific material and the standards used as well as an Excel file summarizing the DTSA-II results in terms of the raw mass concentrations, normalized mass concentrations, and atomic concentrations. Each calculated compositional value is accompanied by the uncertainty budget as estimated by DTSA-II.An Excel file (5keV_accuracy_summary_DTSA-II) containing an overall summary of results for all 75 materials is provided.

A library implementing basic matrix correction algorithms, iteration algorithms and other quantitative correction algorithms related to estimating the composition from X-ray intensity data. Includes implementations of various common matrix correction algorithms for bulk samples and provides a framework for additional algorithms to be added.

These data are supplemental data that include digital holographic microscopy measurements of nanoscale surface topography changes occurring during the dissolution of beta-dicalcium silicate in water and in water-ethanol mixtures. The dissolution flux in flowing solutions depends on the water activity to an empirically determined power of 1.7. The heterogeneous distribution of reactive surface sites (e.g., crystalline defects) at the surface leads to a distribution of local fluxes. Accounting for the nominally non-reactive and slowly reactive surface sites, the median of the macroscopic dissolution flux distribution is -0.64 umol m-2 s-1. Ex situ X-ray photoelectron spectroscopy indicates that the calcium-to-silicon ratio near the surface decreases by about 10 % after dissolution has taken place for more than 30 minutes.

Automated particle analysis (SEM/EDS) data from samples known to have been exposed to gunshot residue and from samples occasionally mistaken for gunshot residue - like brake dust and fireworks. The dataset consists of analyses of 30 discrete samples: 12 from sampling automobiles ("brake dust"), 10 from sampling fireworks ("sparklers" and "spinners" and "roman candles"), 8 from shooter's left or right hands. The analysis configuration meta-data for each analysis are contained in the "configuration.txt" and "script.py" files. The raw data from each analysis is in the file pair "data.pxz" and "data.hdz". The HDZ-file details the contents of the PXZ-file. In addition, the "mag0" directory contains TIFF images with embedded X-ray spectra for each particle in the dataset. Additional HDZ/PXZ files contain the results of reprocessing the "data.hdz/.pxz" in light of the "mag0" spectra and the standard spectra in "25 keV.zip" The samples came from Amy Reynolds (amy.reynolds@pd.boston.gov) at the Boston Police Department. The "Shooter" samples were taken from a volunteer who fired a gun at a local firing range and was then sampled immediately after. They are part of a time series that was used to study GSR retention. The TIFF Image/Spectrum files can be read using NIST DTSA-II (https://www.nist.gov/services-resources/software/nist-dtsa-ii) or NeXLSpectrum.jl (https://doi.org/10.18434/M32286). The HDZ/PXZ files can be read using NIST Graf (available on request) or NeXLParticle.jl (https://github.com/usnistgov/NeXLParticle.jl).