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. 2017 Dec 6;7(1):17099.
doi: 10.1038/s41598-017-17049-y.

Automated Interpretation and Extraction of Topographic Information from Time of Flight Secondary Ion Mass Spectrometry Data

Anton V Ievlev  1   2 , Alexei Belianinov  3   4 , Stephen Jesse  3   4 , David P Allison  5   6 , Mitchel J Doktycz  3   5 , Scott T Retterer  3   5 , Sergei V Kalinin  3   4 , Olga S Ovchinnikova  3   4
Affiliations

Automated Interpretation and Extraction of Topographic Information from Time of Flight Secondary Ion Mass Spectrometry Data

Anton V Ievlev et al. Sci Rep. .

Abstract

Time of flight secondary ion mass spectrometry (ToF-SIMS) is a powerful surface-sensitive characterization tool allowing the imaging of chemical properties over a wide range of organic and inorganic material systems. This technique allows precise studies of chemical composition with sub-100-nm lateral and nanometer depth spatial resolution. However, comprehensive interpretation of ToF-SIMS results is challenging because of the very large data volume and high dimensionality. Furthermore, investigation of samples with pronounced topographical features is complicated by systematic and measureable shifts in the mass spectrum. In this work we developed an approach for the interpretation of the ToF-SIMS data, based on the advanced data analytics. Along with characterization of the chemical composition, our approach allows extraction of the sample surface morphology from a time of flight registration technique. This approach allows one to perform correlated investigations of surface morphology, biological function, and chemical composition of Arabidopsis roots.

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Conflict of interest statement

The authors declare that they have no competing interests.

Figures

Figure 1
Figure 1
Classical approach to analysis of the ToF-SIMS data of the Arabidopsis root. (a) Averaged mass spectrum of Arabidopsis root. (b–f) Maps of the spatial distribution of elements, as specified in the figure.
Figure 2
Figure 2
Data pre-processing for MVA analysis. (a) Shortened mass spectrum. (b) Calibration curve associating point index with actual mass.
Figure 3
Figure 3
Topography induced shift of the mass spectra in time of flight mass spectrometry. (a) 2D map of K + distribution; (b) K+ peaks measured without shift correction in different positions, specified on the map (a).
Figure 4
Figure 4
(a) Schematic of the ion motion in ToF-SIMS, (b) K+ peaks at points specified in Fig. 2 after shift correction and (c) Topography of the studied Arabidopsis root sample, calculated from shift of the Cs peak.
Figure 5
Figure 5
Principal component analysis of ToF-SIMS data. (a) Abundance maps and (b,c) eigenvectors plot versus (b) point index and (c) mass-to-charge ratio.
See this image and copyright information in PMC

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