Meaningful Annotation of Fragment Ions

Automated LC-HRMS(/MS) Approach for the Annotation of Fragment Ions Derived from Stable Isotope Labeling-Assisted Untargeted Metabolomics

Structure elucidation of biological compounds is still a major bottleneck of untargeted LC-HRMS approaches in metabolomics research. The aim of the present study was to combine stable isotope labeling and tandem mass spectrometry for the automated interpretation of the elemental composition of fragment ions and thereby facilitate the structural characterization of metabolites. The software tool...

Pride-asap: Automatic fragment ion annotation of identified PRIDE spectra☆

We present an open source software application and library written in Java that provides a uniform annotation of identified spectra stored in the PRIDE database. Pride-asap can be ran in a command line mode for automated processing of multiple PRIDE experiments, but also has a graphical user interface that allows end users to annotate the spectra in PRIDE experiments and to inspect the results ...

Fragment formula calculator (FFC): determination of chemical formulas for fragment ions in mass spectrometric data.

The accurate determination of mass isotopomer distributions (MID) is of great significance for stable isotope-labeling experiments. Most commonly, MIDs are derived from gas chromatography/electron ionization mass spectrometry (GC/EI-MS) measurements. The analysis of fragment ions formed during EI, which contain only specific parts of the original molecule can provide valuable information on the...

Meaningful And More Meaningful: A Modest Measure

We often describe lives (or parts of lives) as meaningful or as not meaningful. It is also common to characterize them as more or less meaningful. Some lives, we tend to think, are more meaningful than others. But how then can one compare lives with respect to how much meaning they contain? Can one? This paper argues that (i) only a notion of rough equality can be used when comparing different ...

Dynamics of fragment recoil in the femtosecond photodissociation of triiodide ions in liquid solution