Automated correlation and classification of secondary ion mass spectrometry images using a k-means cluster method

The Analyst
Andrew R KonicekChristopher Szakal

Abstract

We present a novel method for correlating and classifying ion-specific time-of-flight secondary ion mass spectrometry (ToF-SIMS) images within a multispectral dataset by grouping images with similar pixel intensity distributions. Binary centroid images are created by employing a k-means-based custom algorithm. Centroid images are compared to grayscale SIMS images using a newly developed correlation method that assigns the SIMS images to classes that have similar spatial (rather than spectral) patterns. Image features of both large and small spatial extent are identified without the need for image pre-processing, such as normalization or fixed-range mass-binning. A subsequent classification step tracks the class assignment of SIMS images over multiple iterations of increasing n classes per iteration, providing information about groups of images that have similar chemistry. Details are discussed while presenting data acquired with ToF-SIMS on a model sample of laser-printed inks. This approach can lead to the identification of distinct ion-specific chemistries for mass spectral imaging by ToF-SIMS, as well as matrix-assisted laser desorption ionization (MALDI), and desorption electrospray ionization (DESI).

References

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Citations

Sep 19, 2019·Journal of the American Society for Mass Spectrometry·Patrick M WehrliJörg Hanrieder
Oct 12, 2019·Mass Spectrometry Reviews·Nico VerbeeckRaf Van de Plas
Mar 2, 2021·Analytical and Bioanalytical Chemistry·Wanqiu ZhangNico Verbeeck
Jun 1, 2021·Annual Review of Biomedical Data Science·Theodore Alexandrov
Nov 23, 2019·Analytical Chemistry·Fernando TobiasAmanda B Hummon

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