The IBA DataFurnace
- WiNDF v9.3.76 (4th April 2014)
- NDF v9.6a (10th March, revised from 17th January 2014)
DataFurnace Mini-school (11th - 13th February 2015)
What is DataFurnace?
The Ion Beam Analysis DataFurnace is a computer code to self-consistently extract elemental depth profiles fromMeV ion beam analysis spectra, including Rutherford backscattering, elastic (non-Rutherford) scattering and recoiling, nuclear (inelastic) reactions and particle-induced X-ray emission (RBS, EBS, ERD, NRA and PIXE). It is able to solve the inverse problem ("given the spectrum, what is the profile") automatically, without user intervention, using Bayesian inference and Markov chain methods. A limited version was first published in Applied Physics Letters 71 (1997) 291, and this paper has generated considerable interest, now (20th October 2014) having 429 citations listed in the ISI Web of Knowledge index.
There is a DataFurnace Review (September 2002, 4MB PDF) for the particle scattering code. A version of this was published in 2003 (Jeynes et al, J.Phys.D : Appl.Phys. 36, R97-R126) and has 106 citations as of 20th October 2014.
An invited review of self-consistent IBA including PIXE ("Total-IBA", December 2011, PDF, 722kB) was presented in April 2011 to the Brazil IBA conference and published in 2012 as Jeynes et al, Nuclear Instruments & Methods B, 271, 107–118: this now has 15 citations as of 20th October 2014.
The IBA DataFurnace is a fitting code, not a simulation code (although it has a simulator, of course). It was written by Nuno Barradas, with Chris Jeynes and Roger Webb. It has a core code to do the physics called NDF and written in Fortran, and a graphical user interface code (GUI) called WiNDF and written in Visual Basic. It is designed to facilitate accurate and automatic analysis of large batches of complex samples. The fits obtained are generally "perfect": the purpose is to extract all the information from the spectra (well, as much information as possible!). Channelling is not supported.
NDF ("Nuno's DataFurnace") is able to make fully automatic fits to experimental data, the user is only required to input the analytical conditions and the elements present. NDF uses the Simulated Annealing algorithm (hence the idea of a "Furnace").
WiNDF ("Windows NDF") is a Windows GUI to the NDF code. WiNDF enables you keep track of the many output files that are generated by NDF. WiNDF has an excellent simulator to allow the user to directly access the state-of-the-art physics used by NDF. It also includes comprehensive graphical spectral manipulation tools and many other utilities.
Find out more:
|DataFurnace Specifications||Executable code updates||Frequently Asked Questions||Other interesting links|
|Manuals and other Docs||Stopping Powers used||Licensing information||Contacts|
|Examples||New Users - demo code||Nuclear Scattering Applet||Szilágyi's DEPTH code|
New v9 installation (WiNDFv9.3.68 and NDFv9.6a) released 18th February 2014
For current executables see "Executable code updates"
Last version 8 code versions: WiNDFv7.1.4, NDFv8.0b (both released June 2005 and now obsolete)
Version 9 has a much more powerful computation engine (NDF), described briefly in 2008 (Barradas & Jeynes, Nuclear Instruments & Methods B, 266, 1875-1879). This version also has a completely rewritten GUI (WiNDF).
Version 9 includes PIXE! Note that PIXE is now included (Pascual-Izarra, Reis & Barradas, Nuclear Instruments & Methods B, 249, 2006, 780), and NDF is critically compared with other X-ray fluorescence codes (both PIXE and SEM-EDS) by Bailey, Jeynes, Grime et al, X-ray Spectrometry, 38, 2009, 343.
Version 9 is validated! Note also that the particle scattering modules in NDF and other IBA codes have been compared in detail in 2007 in an IAEA-sponsored intercomparison (Barradas et al, Nuclear Instruments & Methods B, 262, 281-303) and summarised in 2008 (Barradas, Jeynes et al, Nuclear Instruments & Methods B, 266, 1338-1342).
Version 9 is capable of the highest possible accuracy! We have demonstrated 1% traceable accuracy of RBS for the first time (see Jeynes, Barradas & Szilágyi, Analytical Chemistry, 2012, 84, 6061−6069). Note that no other non-destructive thin-film analytical technique is capable of such a traceable accuracy in a standard-less analysis. We have also demonstrated that this accuracy is robustly repeatable (in the context of the Ion Beam Centre implanter fluence quality assurance programme: see Colaux & Jeynes, Analytical Methods, 2014, 6, 120-129).
Version 9 includes a facility for automatic EBS! At last! NDFv9.3f and above can now be set up to silently use the right EBS cross-sections for the specified detector angle in your geometry file without any intervention at all by you (you have to download files from SigmaCalc and create an appropriate matrix - tool available).
DataFurnace extracts depth profiles of non-crystalline samples automatically from RBS/EBS/ERD/NRA spectra using single or multiple spectra for the same sample collected either with multiple detectors or multiple techniques, or both. It is specifically designed to handle large quantities of data.
DataFurnace encourages the user to input chemical assumptions (that is, fitting in terms of molecules), and allows the user to specify the algebraic form of the profile for a particular element (NDFv7.8e and above). Depth profiles are output in nm if the constituent densities are specified. Thin film densities are notoriously uncertain, and being able to express the density of changing compositions as a mixture of molecular densities is as realistic as possible.
DataFurnace can correct the spectra for pulse pile up and can fit moderate sample roughness. It can use any of the accepted stopping power tables or can use user-supplied ones. It has He-H and He-D non-Rutherford cross-sections built in. Straggle is implemented. It can also handle high resolution data with depth dependent resolution calculated with Edit Szilágyi's DEPTH code or otherwise. All types of ERD are supported, including heavy ion range foil ERD and ToF-ERD even where the recoil signals from different elements overlap (data which is usually ignored!).
The profile uncertainty can be evaluated reliably using Bayesian inference. Also, reverse calculations of the stopping power, or the non-Rutherford cross-section, can be made using Bayesian inference. Bayesian inference calculations are slow.
Full details of the calculation are available to the user together with publication quality graphics. All files are accessible for users to input into their favourite graphics packages if they wish. The data formats of licensed users are supported.