MFAssignR: Molecular formula assignment software for ultrahigh resolution mass spectrometry analysis of environmental complex mixtures

SK Schum, LE Brown, LR Mazzoleni - Environmental Research, 2020 - Elsevier
Ultrahigh resolution mass spectrometry is widely used for nontargeted analysis of complex
environmental and biological mixtures, such as dissolved organic matter, due to its …

Molecular differences between water column and sediment pore water SPE-DOM in ten Swedish boreal lakes

J Valle, M Harir, M Gonsior, A Enrich-Prast… - Water research, 2020 - Elsevier
Boreal lakes are considered hot spots of dissolved organic matter (DOM) processing within
the global carbon cycle. This study has used FT-ICR mass spectrometry and comprehensive …

Contribution of ketone/aldehyde-containing compounds to the composition and optical properties of Suwannee River fulvic acid revealed by ultrahigh resolution mass …

MR Bianca, DR Baluha, M Gonsior… - Analytical and …, 2020 - Springer
A prior method of mass labeling ketone-/aldehyde-containing species in natural dissolved
organic matter (DOM) is further developed and applied. This application involved the …

Fast graphically inspired algorithm for assignment of molecular formulae in ultrahigh resolution mass spectrometry

NW Green, EM Perdue - Analytical chemistry, 2015 - ACS Publications
This study focuses on the deterministic task of assigning molecular formulae to exact
masses that are generated by ultrahigh resolution mass spectrometry. A new algorithm …

High-Resolution Mass Spectrometry-Based Metabolomics for Increased Grape Juice Metabolite Coverage

S Nicolas, B Bois, K Billet, R Romanet, F Bahut, J Uhl… - Foods, 2023 - mdpi.com
The composition of the juice from grape berries is at the basis of the definition of
technological ripeness before harvest, historically evaluated from global sugar and acid …

Data processing and automation in Fourier transform mass spectrometry

B Kanawati, KP Wanczek, P Schmitt-Kopplin - … and Applications of Fourier …, 2019 - Elsevier
Ultra-high resolution mass spectrometers produce large amount of MS and MS/MS spectra,
whose interpretations may not be easy even for experts in this field. Noise among other …

Mass differences in metabolome analyses of untargeted direct infusion ultra-high resolution MS data

F Moritz, D Hemmler, B Kanawati, JP Schnitzler… - … and Applications of …, 2019 - Elsevier
Ultra-high resolution mass spectrometers (UHR MS) including Fourier Transform ion
cyclotron resonance (FT-ICR MS) and Orbitrap mass analyzers produce data of ever more …

[PDF][PDF] Enumerating possible molecular formulae in mass spectrometry using a generating function based method

S Li, B Bohman, D Jayatilaka - MATCH Commun Math Comput …, 2022 - match.pmf.kg.ac.rs
What molecular formulae correspond to a given mass M? Here, we address this problem—
the compomer problem of mass spectrometry. We describe, implement, and test a …

Molecular characterization of free tropospheric organic aerosol and the development of computational tools for molecular formula assignment

SK Schum - 2019 - search.proquest.com
Organic aerosol affects human health and climate. These effects are largely determined by
the composition of the organic aerosol, which is a complex mixture of species …

Determination of Molecular Markers of Vaccinium Berry Standard Reference Materials through Differential Analysis with Ultrahigh Resolution LC/MS

AS Mikolitis - 2021 - search.proquest.com
Blueberries and cranberries have vastly different flavor profiles despite both being a part of
the Vaccinium genus. Their high content of phenolics makes them subjects of interest in …