Journal of the American Society for Mass Spectrometry
May 1, 2024
Metabolomics generates complex data necessitating advanced computational methods for generating biological insight. While machine learning (ML) is promising, the challenges of selecting the best algorithms and tuning hyperparameters, particularly for...
Journal of the American Society for Mass Spectrometry
Feb 26, 2024
Matrix-assisted laser desorption ionization mass spectrometry imaging (MALDI-MSI) enables label-free imaging of biomolecules in biological tissues. However, many species remain undetected due to their poor ionization efficiencies. MALDI-2 (laser-indu...
Journal of the American Society for Mass Spectrometry
Jan 23, 2024
Observed mass shifts associated with deuterium incorporation in hydrogen-deuterium exchange mass spectrometry (HDX-MS) frequently deviate from the initial signals due to back and forward exchange. In typical HDX-MS experiments, the impact of these di...
Journal of the American Society for Mass Spectrometry
Oct 28, 2023
To achieve high quality omics results, systematic variability in mass spectrometry (MS) data must be adequately addressed. Effective data normalization is essential for minimizing this variability. The abundance of approaches and the data-dependent n...
Journal of the American Society for Mass Spectrometry
Aug 7, 2023
An original approach that adopts machine learning inference to predict protein structural information using hydrogen-deuterium exchange mass spectrometry (HDX-MS) is described. The method exploits an in-house optimization program that increases the r...
Journal of the American Society for Mass Spectrometry
Jan 10, 2023
Prostate cancer is one of the most common cancers globally and is the second most common cancer in the male population in the US. Here we develop a study based on correlating the hematoxylin and eosin (H&E)-stained biopsy data with MALDI mass-spectro...
Journal of the American Society for Mass Spectrometry
Jan 3, 2023
In the present contribution, a novel approach based on multivariate curve resolution and deep learning (DL) is proposed for quantitative mass spectrometry imaging (MSI) as a potent technique for identifying different compounds and creating their dist...
Journal of the American Society for Mass Spectrometry
Jul 26, 2022
The characteristic patterns of mass spectra in imaging mass spectrometry (IMS) strongly reflect the tissue environment. However, the boundaries formed where different tissue environments collide have not been visually assessed. In this study, IMS and...
Journal of the American Society for Mass Spectrometry
May 11, 2022
Drug metabolite identification is a bottleneck of drug metabolism studies due to the need for time-consuming chromatographic separation and structural confirmation. Ion mobility-mass spectrometry (IM-MS), on the other hand, separates analytes on a ra...
Journal of the American Society for Mass Spectrometry
Apr 4, 2022
The interpretation of ion mobility coupled to mass spectrometry (IM-MS) data to predict unknown structures is challenging and depends on accurate theoretical estimates of the molecular ion collision cross section (CCS) against a buffer gas in a low o...