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In silico analysis (MS-based proteomic analysis)

The successful interpretation of mass spectrometry data often depends on the comparison of the detected signals with theoretical features of a putative molecule: Isoelectric point, retention time, sequence digestion, decoy database generation,…
OpenMS
Desktop

OpenMS

Allows to manage and analyse Liquid chromatography coupled to mass spectrometry…

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…

multiplierz
Desktop

multiplierz

An open-source Python-based environment that provides a scriptable framework…

An open-source Python-based environment that provides a scriptable framework for efficient access to manufacturers' proprietary data files via mzAPI.

BRAIN
Desktop
DeconTools
Desktop

DeconTools

An efficient software package for discovering and visualizing features in…

An efficient software package for discovering and visualizing features in proteomics studies that require automated interpretation of mass spectra. Besides being easy to use, fast, and reliable,…

Peptide…
Web

Peptide Calculator

Calculates chemical formula and molecular weight of peptides. Peptide…

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…

Peptoid…
Web

Peptoid Calculator

Permits to calculate chemical formula and molecular weight of peptoids. Peptoid…

Permits to calculate chemical formula and molecular weight of peptoids. Peptoid Calculator supports sequences up to 150 residues in length containing any combination of amino acids or peptoid…

Dinosaur
Desktop

Dinosaur

Provides a MS1 feature detection method. Dinosaur includes a plot trail and a…

Provides a MS1 feature detection method. Dinosaur includes a plot trail and a strategy for performance monitoring, which was used to improve the algorithm in most major computational steps. It…

ChemCalc
Web

ChemCalc

Provides features of interest for mass spectrometry. ChemCalc is a web…

Provides features of interest for mass spectrometry. ChemCalc is a web application which allows to calculate molecular formula, molecular mass/molecular weight, exact mass (monoisotopic mass),…

enviPat
Desktop

enviPat

Provides a memory-efficient calculation of isotope patterns. enviPat is an R…

Provides a memory-efficient calculation of isotope patterns. enviPat is an R package that provides instrument-specific envelope and centroid calculation, batch processing, and molecular formula…

InSilicoSpectro
Desktop

InSilicoSpectro

Mass list file format conversions, protein sequence digestion, theoretical…

Mass list file format conversions, protein sequence digestion, theoretical peptide and fragment mass computations, graphical display, matching with experimental data, isoelectric point estimation,…

MS-Isotope
Desktop
Web

MS-Isotope

A program for generating isotope profiles. MS-Isotope allows up to six,…

A program for generating isotope profiles. MS-Isotope allows up to six, potentially overlapping, profiles to be displayed on the same graph. The profiles can be specified as peptide sequences,…

Rdisop
Desktop

Rdisop

Identifies metabolites using high precision mass spectrometry (MS).

Identifies metabolites using high precision mass spectrometry (MS).

Isopat
Desktop

Isopat

Calculates isotopic pattern for a given molecular formula. Isopat allows users…

Calculates isotopic pattern for a given molecular formula. Isopat allows users to define the elements used and their isotopic characteristics.

compomics-utili…
Desktop

compomics-utilities

A library containing code shared by many of our research projects, amongst…

A library containing code shared by many of our research projects, amongst others containing panels for visualizing spectra and chromatograms and objects for representing peptides and proteins etc.

mwcontam
Desktop

mwcontam

Finds weights common to multiple molecular weights files. mwcontam finds…

Finds weights common to multiple molecular weights files. mwcontam finds molecular weights that are common between a set of mass spectrometry (MS) result files at a specified ppm tolerance. It takes…

Pyteomics
Desktop

Pyteomics

A collection of lightweight and handy tools for Python that help to handle…

A collection of lightweight and handy tools for Python that help to handle various sorts of proteomics data.

IsoPro
Desktop

IsoPro

Mass spectral isotopic distribution simulator for Windows.

Mass spectral isotopic distribution simulator for Windows.

Isotope…
Desktop

Isotope Pattern Calculator

Calculates and displays the isotopic distribution and exact masses for peptides…

Calculates and displays the isotopic distribution and exact masses for peptides and other molecules.

Molecular…
Desktop

Molecular Weight Calculator

Calculates the molecular weight and percent composition of chemical formulas…

Calculates the molecular weight and percent composition of chemical formulas and amino acids.

iso2l
Desktop

iso2l

Software to calculate the isotopic distribution of a chemical formula or an…

Software to calculate the isotopic distribution of a chemical formula or an amino acid chain.

IDCalc
Desktop

IDCalc Isotope Distribution Calculator

Developed to provide a simple way to view the expected isotope distribution for…

Developed to provide a simple way to view the expected isotope distribution for biological molecules measured by mass spectrometry.

Isotope…
Desktop

Isotope Calculator

Algorithms for accurately calculating the isotopic fine structures of molecules.

Algorithms for accurately calculating the isotopic fine structures of molecules.

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