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OpenMS

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Allows to manage and analyse Liquid chromatography coupled to mass spectrometry (LC-MS) data. OpenMS is a programming library and tool collection integrated into full-featured workflow systems, such as KNIME, Galaxy and WS-PGRADE, to facilitate bioinformatics research in the field of MS on all levels. The software provides pre-built and ready-to-use tools for analysis of both proteomics and non-targeted metabolomics data.

Peptide Calculator

Calculates chemical formula and molecular weight of peptides. Peptide Calculator gives calculated values for isoelectric point (pI) and molar extinction coefficient as well as a plot of calculated b-strand propensity for a sequence. It provides a pie chart summarizing proportions of acidic, basic and uncharged residues in the sequence submitted. The tool is able to determine the molecular weights for all peptide/deletion/modification combinations incorporating single or double deletions and single or double modifications.

ENVELOPE

New
Assists in the interactive calculation and visualization of isotope distributions. Envelope is an application capable of simultaneously calculating distributions for an arbitrary number of species of a single peptide or oligonucleotide. It can visualize experimental mass spectra, allowing the user to perform manual least-squares fits of calculated distributions to real experimental data. It can also be used as a teaching tool, and its interactive qualities make it well suited for use by research groups, in seminars, or in the classroom.

MIDAs / Molecular Isotopic Distribution Analysis

Allows users to determine theoretical isotopic distribution for molecules. MIDAs is an application available as both a software and a web interface. The program is made of two algorithms designed for identifying the targeted molecule in various formats for assessing coarse-grained isotopic distribution (CGIDs) and fine-grained isotopic distribution (FGIDs). Users can adjust the parameters by choosing an algorithm or by setting the distribution mass accuracy.