This is a guide to the software tools available for the
modelling, analysis and visualisation of surface science data.
It includes
Where the software is freely available for download this
is indicated, for commercial products the links go to the
product homepage.
Curve Fitting and Spectral/Image Analysis
- XPSPEAK
4.1 (Free Download!)
Free, fully featured, software for the analysis of XPS
spectra written by Raymund
Kwok. Can be downloaded from the US, UK or Hong
Kong, (3.3MB)
- FitXPS (Free Download!)
Free, fully featured, software for the analysis of XPS
spectra.uses Marquardt's algorithm with analytical gradients
to fit XPS spectra, where the individual peaks are convolutions
of Doniach-Sunjic line-forms with Gaussians.
- EWA
(Evaluate in Window Approach) (Free Download!)
EWA is a multiprocedure, multiplatform spectrum evaluation
program, with some special options for the fields XPS,
UPS, XRF and atomic collisions. Peaks: Gaussian,
Lorentzian, Doniach-Sunjic, Drude-type, Voigt etc, Backgrounds:
Polynomial, Shirley, Tougaard, etc. Multiplets, peak
tails, X-ray satellites, etc.
- Spectral
Data Processor, (SDP) V3.0
XPS spectral analysis software with auto Find &
ID, DTP, annotation, save all to memory, ASCII and VAMAS
import/export. Runs on Windows NT, 98, 95 & OS/2 (DEMO
available).
- CasaXPS
Computer Aided Surface Analysis for X-ray Photoelectron
Spectroscopy (CasaXPS) has been written for research
scientists who routinely work with XPS spectra. Results
of the data reduction can be made available in a convenient
format for Microsoft products such as Word or Excel.
- QUASES
Software developed by Prof. Sven Tougaard for analysis
of the nano-structure of solid surfaces from XPS and
AES data. (Demo
Available)
MICA
Software for Windows control of almost any XPS, AES
or SIMS instrument. Written by Interface
Analysis Centre, University of Bristol, (Demo
Available)
- Image
SXM
Aversion of the public domain image analysis software
NIH Image that has been extended to handle the loading,
display and analysis of scanning microscope images.
Supports SAM, SCM, SEM, SFM, SLM, SNOM, SPM and STM
images.
- Science GL
3D and 4D scientific visualization software for AFM, STM, SPM, laser profiling, surface analysis and characterization, SNON, NSOM etc.
- MS MacroSystems
3d and 4d scientific visualization software for SPM, AFM, STM, SNOM, NSOM etc.
- Foster
Findlay Associates Ltd
Wide range of 2 and 3d scientific image analysis software.
Spectral Databases
- NIST
X-Ray Photoelectron Spectroscopy Numerical Database
Resulting from a critical evaluation of the published
literature, the database contains about 16,000 line
positions, chemical shifts, and splittings.
- NIST
Mass Spectroscopy Database
Database of spectra covering some 200,000 compounds. (demo
available).
- Specmaster
Database System
Integrated database of up to 35,000 self-consistent
XPS spectra with spectral data processing software and
ASCII file converters. For Win NT, 98, 95, or 3.1. Audio-Video
demos (90 MB) available on request.
- The
Static SIMS Library
provides positive and negative ion spectra from 500+
materials and allows searching, comparision and printing
of spectra.
Simulation, Structural and Modelling Software
- NIST
Surface Structure Database
detailed text and graphical displays of nearly 1000
experimentally-determined atomic-scale structural analyses.
- NIST
Electron-Electron Scattering Database
calculated relativistic and non-relativistic values
of differential cross sections for elastic electron
scattering for elements with atomic numbers from 1 to
96 and for electron energies between 50 eV and 9,999
eV.
- BALSAC
(Build and Analyze Lattices, Surfaces, And Clusters)
Produces nice pictures of surface structures from given
lattice parameters.
A fully functioning on line version of BALSAC can
be found here.
- SIMION
3D
Ion Optics Simulation Software and Users forum
- Simulation
Kit 2.3
a suite of programs for the design, execution and analysis
of atomic collision simulations in solids. A typical
simulation might involve an atomic projectile (<
10 keV) impinging on an elemental target lattice composed
of ca. 1000 atoms.
- DL
Visualise (formerly called the Surface Science
Shell)
a graphical user interface for use with a variety of
materials simulation software. Able to display and edit
structures periodic in both 2 (surfaces) and 3 (crystals)
dimensions.
- GAMESS-UK
(General Atomic and Molecular Electronic Structure System)
An ab initio molecular electronic structure program
for performing SCF- and MCSCF-gradient calculations.
- DL-POLY - A parallel molecular dynamics simulation package.
Software Archives
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