Unsupervised machine learning for exploratory data analysis in imaging mass spectrometry

N Verbeeck, RM Caprioli… - Mass spectrometry …, 2020 - Wiley Online Library
Imaging mass spectrometry (IMS) is a rapidly advancing molecular imaging modality that
can map the spatial distribution of molecules with high chemical specificity. IMS does not …

A critical and concise review of mass spectrometry applied to imaging in drug discovery

RJA Goodwin, Z Takats… - … : Advancing the Science of …, 2020 - journals.sagepub.com
During the past decade, mass spectrometry imaging (MSI) has become a robust and
versatile methodology to support modern pharmaceutical research and development. The …

The ocean sampling day consortium

A Kopf, M Bicak, R Kottmann, J Schnetzer, I Kostadinov… - Gigascience, 2015 - Springer
Abstract Ocean Sampling Day was initiated by the EU-funded Micro B3 (Marine Microbial
Biodiversity, Bioinformatics, Biotechnology) project to obtain a snapshot of the marine …

Benchmark datasets for 3D MALDI-and DESI-imaging mass spectrometry

J Oetjen, K Veselkov, J Watrous, JS McKenzie… - GigaScience, 2015 - Springer
Abstract Background Three-dimensional (3D) imaging mass spectrometry (MS) is an
analytical chemistry technique for the 3D molecular analysis of a tissue specimen, entire …

Essential spectral pixels for multivariate curve resolution of chemical images

M Ghaffari, N Omidikia, C Ruckebusch - Analytical chemistry, 2019 - ACS Publications
We propose a methodology to select essential spectral pixels (ESPs) of chemical images.
These pixels are on the outer envelope of the principal component scores of the data and …

Joint selection of essential pixels and essential variables across hyperspectral images

M Ghaffari, N Omidikia, C Ruckebusch - Analytica Chimica Acta, 2021 - Elsevier
An approach is proposed and illustrated for the joint selection of essential samples and
essential variables of a data matrix in the frame of spectral unmixing. These essential …

Serial 3D imaging mass spectrometry at its tipping point

AD Palmer, T Alexandrov - Analytical chemistry, 2015 - ACS Publications
Since biology is by and large a 3-dimensional phenomenon, it is hardly surprising that 3D
imaging has had a significant impact on many challenges in the life sciences. Imaging mass …

Multivariate analysis of extremely large ToFSIMS imaging datasets by a rapid PCA method

PJ Cumpson, N Sano, IW Fletcher… - Surface and …, 2015 - Wiley Online Library
Principal component analysis (PCA) and other multivariate analysis methods have been
used increasingly to analyse and understand depth profiles in X‐ray photoelectron …

The use of random projections for the analysis of mass spectrometry imaging data

AD Palmer, J Bunch, IB Styles - … of The American Society for Mass …, 2014 - ACS Publications
The 'curse of dimensionality'imposes fundamental limits on the analysis of the large,
information rich datasets that are produced by mass spectrometry imaging. Additionally …

Accelerating Fourier transform-ion cyclotron resonance mass spectrometry imaging using a subspace approach

YR Xie, DC Castro, F Lam… - Journal of the American …, 2020 - ACS Publications
We present a subspace method that accelerates data acquisition using Fourier transform-ion
cyclotron resonance (FT-ICR) mass spectrometry imaging (MSI). For MSI of biological tissue …