The identification of unknown molecules has been one of the cornerstone applications of
mass spectrometry for decades. This tutorial reviews the basics of the interpretation of …

The identification of small molecules from mass spectrometry (MS) data remains a major
challenge in the interpretation of MS data. This review covers the computational aspects of …

We describe a tool, competitive fragmentation modeling for electron ionization (CFM-EI) that,
given a chemical structure (eg, in SMILES or InChI format), computationally predicts an …

The isotope distribution, which reflects the number and probabilities of occurrence of
different isotopologues of a molecule, can be theoretically calculated. With the current …

The use of deuterium oxide (D2O) has greatly expanded the scope of what is possible for
the measurement of protein synthesis. The greatest asset of D2O labeling is that it facilitates …

Oligonucleotide therapeutics have emerged as an important class of drugs offering targeted
therapeutic strategies that complement traditional modalities, such as monoclonal …

Data visualization plays a key role in high‐throughput biology. It is an essential tool for data
exploration allowing to shed light on data structure and patterns of interest. Visualization is …

The aim of this study was to develop a convenient method without pretreatments for
nontarget discovery of interested compounds. The segment and exposure strategy, coupled …

> Metabolomics or biochemical profiling is a fast emerging science; however, there are still
many associated bottlenecks to overcome before measurements will be considered robust …

This Article describes the method of isotopic distribution brute force, which can be used to
identify ions registered in mass spectra of inorganic compounds in an automated manner …