Mass spectrometry is a predominant experimental technique in metabolomics and related
fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 …

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 …

The potential of untargeted metabolomics to answer important questions across the life
sciences is hindered because of a paucity of computational tools that enable extraction of …

A substantial fraction of metabolic features remains undetermined in mass spectrometry
(MS)-based metabolomics, and molecular formula annotation is the starting point for …

Web services, as an aspect of cloud computing, are becoming an important part of the
general IT infrastructure, and scientific computing is no exception to this trend. We propose a …

Differential mobility spectrometry (DMS) is highly useful for shotgun lipidomic analysis
because it overcomes difficulties in measuring isobaric species within a complex lipid …

Dissolved organic matters (DOM) in wastewater are the key fraction to be treated, and affect
various technologies inversely. Ultrahigh-resolution mass spectrometry (URHMS) offers a …

This paper introduces new environmental constraints, namely carbon emission constraints,
in multi-sourcing lot-sizing problems. These constraints aim at limiting the carbon emission …

Motivation: High-resolution mass spectrometry (MS) is among the most widely used
technologies in metabolomics. Metabolites participate in almost all cellular processes, but …

Given a (multi) set S of n positive integers and a target integer u, the subset sum problem is
to decide if there is a subset of S that sums up to u. We present a series of new algorithms …