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SIMS21, Poland 2017 - Gustavo Ferraz Trindade abstract

Gustavo Ferraz Trindade oral presentation (FN2-Tue1-1-3)

simsMVA: A Matlab tool for multivariate analysis of ToF-SIMS datasets

Gustavo Ferraz Trindade, Marie-Laure Abel, John F Watts

University of Surrey, FEPS, Mail stop A1, Stag Hill, GU2 7XH Guildford, United Kingdom


Over the last twenty years, the use of multivariate analysis (MVA) methods has increased significantly within the SIMS community enabling the processing of large amounts of complex data in a reasonable amount of time and at the same time extract the maximum chemical information from the data. Such spread of MVA demanded standardization of the methodology and appropriate software. In terms of software, the most used spectrometers manufacturers (Iontof, Ionoptika, Phisical Electronics) do not provide a complete set of MVA tools in their analysis software, which make researchers go for independently developed alternatives. The three most used software for MVA within the SIMS community are the PLS.MIA toolbox by Eigenvector research [1], the NBtoolbox, developed by Graham [2] and the MCR-ALS toolbox developed by Jaumot, Gargallo, de Juan and Tauler [3]. This work presents an alternative GUI that runs as a Matlab app or a standalone software with its main merit being on data visualisation tools and the capacity of dealing with large sparse datasets through data subsampling using low discrepancy which have been shown to generate, in much less time, results as good as if the whole dataset was processed [4–6]. The simsMVA app is developed on Matlab 2016b and has separate modes of operation for the analysis of spectra, images, depth profiles and 3D datasets. Alongside with the app’s main components, a few examples of typical aplications in Surrey’s surface analysis laboratory will be presented.

[1] Eigenvector, http://www.eigenvector.com/software/pls_toolbox.htm.

[2] D.J. Graham, https://www.nb.uw.edu/mvsa/software.

[3] J. Jaumot, R. Gargallo, A. de Juan, R. Tauler, Chemometr. Intell. Lab. 2005.

[4] S. Van Nuffel, C. Parmenter, D.J. Scurr, N.A. Russell, M. Zelzer, Analyst. 2016.

[5] P.J. Cumpson, I.W. Fletcher, N. Sano, A.J. Barlow, Surf. Inter. Anal. 2016.

[6] G.F. Trindade, M. Abel, J.F. Watts, Chemometr. Intell. Lab. 2017.