Search Results for "mass spectrometry"
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Showing 104 open source projects for "mass spectrometry"
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Large-scale metabolite annotation is a bottleneck in untargeted metabolomics. Here, we present a structure-guided molecular network strategy (SGMNS) for deep annotation of untargeted ultra-performance liquid chromatography-high resolution mass spectrometry-based metabolomics data. SGMNS used a global connectivity molecular network (GCMN), which was constructed by the structural similarity of metabolites. When the annotation was performed, experimental MS/MS spectra of known metabolites as seeds were assigned to corresponding neighbor metabolites in GCMN as their “pseudo” spectra, and the propagation was performed by searching predicted retention times, MS1 and “pseudo” spectra against metabolite features. ...
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ShinyCardinal
Mass spectrometry imaging data analysis software tool
ShinyCardinal is an open-source and vendor-neutral software that covers all steps in MSI data analysis. It leverages the R package Cardinal to enhance its functionalities by introducing several additional important features, such as the removal of background noises and matrix peaks, deisotoping, absolute quantification, network analysis, and metabolite identification. ShinyCardinal is built as a desktop application with a conveniently designed graphic user interface to provide users a... -
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mzMatch is a Java collection of small commandline tools specific for metabolomics MS data analysis. The tools are built on top of the PeakML core library, providing mass spectrometry specific functionality and access to the PeakML file format.
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...Author: Hemi Luan Maintainer: Hemi Luan Citation (from within R, enter citation("statTarget")): Luan H, Ji F, Chen Y, Cai Z (2018). “statTarget: a streamlined tool for signal drift correction and interpretations of quantitative mass spectrometry-based omics data.” Analytica Chimica Acta, 1036, 66-72.
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MetEx
MetEx is a computational tool for metabolite targered extraction and a
Liquid chromatography–high resolution mass spectrometry (LC-HRMS) is the most popular platform for untargeted metabolomics methods, but annotating LC-HRMS data is a long-standing bottleneck that we are facing since years ago in metabolomics research. A wide variety of methods have been established to deal with the annotation issue. To date, however, there is a scarcity of efficient, systematic, and easy-to-handle tools that are tailored for metabolomics and exposome community. ... -
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GenForm
Generation of molecular formulas by high-resolution MS and MS/MS data
This is an open source implementation of molecular formula calculation by high resolution MS and MS/MS data as described in M. Meringer, S. Reinker, J. Zhang, A. Muller: MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. MATCH Commun. Math. Comput. Chem. 65, 259-290, 2011. The software user manual is available here: https://www.researchgate.net/publication/307964728_MOLGEN-MSMS_Software_User_Manual Example MS and MS/MS data files for GenForm can be downloaded here: https://sourceforge.net/p/genform/code/HEAD/tree/trunk/data/ A first program call could look like this: GenForm ms=SinapinicAcidMs.txt msms=SinapinicAcidMsMs.txt exist out -
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Comet MS/MS search engine
Comet open source tandem mass spectrometry (MS/MS) search engine.
September 2021: the code repository has migrate to https://github.com/UWPR/Comet Comet is an open source tandem mass spectrometry (MS/MS) sequence database search engine. It identifies peptides by searching MS/MS spectra against sequences present in protein sequence databases. Comet currently exists as a simple Windows or Linux command line binary that only does MS/MS database search. Supported input formats are mzXML, mzML, ms2, and Thermo RAW files. -
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MScDB
A Mass Spectrometry Centric Protein Sequence Database for Proteomics
...The core modules of MScDB are an in-silico proteolytic digest and a peptide centric clustering algorithm that groups protein sequences that are indistinguishable by mass spectrometry. -
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CASMI
Critical Assessment of Small Molecule Identification
We invite the experimental and computational mass spectrometry community to participate in an open contest on the identification of small molecules from mass spectrometry data. The problem of identification of unknowns is the major challenge in metabolomics or nontarget screening in the environmental sciences. The contest is inspired by the CASP contest series, the crititcal assessment of protein structures, initiated in 1994. -
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MS-Helios
MS-Helios: A Circos wrapper to visualize multi-omic datasets
Advances in high-resolution mass spectrometry facilitate the identification of hundreds of metabolites, thousands of proteins and their post-translational modifications. This remarkable progress poses a challenge to data analysis and visualization, requiring methods to reduce dimensionality and represent the data in a compact way. To provide a more holistic view, we recently introduced circular proteome maps (CPMs). -
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JSONVisor
Visor for mass spectrometry JSON files generated by Integrator
Visor for mass spectrometry JSON files generated by the Integrator program (Python 3 version). For more information, you can have a look at the README.md file in the source code tree: https://sourceforge.net/p/lp-csic-uab/jsonvisor3/code/ci/default/tree/README.md - Gallardo, Ó., Ovelleiro, D., Gay, M., Carrascal, M., & Abian, J. (2014). A collection of open source applications for mass spectrometry data mining. -
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cdfread is a program for people wirking with mass spectrometry datasets. cdfread implements the routines to read mass spectra and mass chromatograms from data files in netCDF ("Andi-MS") format. Centroid and profile data are supported.
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LP CSIC/UAB Apps and Code
Software and Code from Laboratori de Proteòmica CSIC/UAB
Software, Code and Documents from Laboratori de Proteòmica CSIC/UAB ( LP-CSIC/UAB: http://proteomica.uab.cat ) -
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ModST
A tool to search post-translational modifications in a blind mode
ModST (pronounced as modest) is a tool to search post-translational modifications (PTMs) in mass spectrometry data in an unrestrictive manner. It can search for hundreds of modification without any user provided information for variable modifications. Due to data level parallelization implemented through perl it is fast, portable and easy to use to identify and analyse PTMs in MS/MS data. -
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MGFVisor
Visor for mass spectrometry MGF files
Visor for mass spectrometry MGF files (Python 3 version). For more information, you can have a look at the README.md file in the source code tree: https://sourceforge.net/p/lp-csic-uab/mgfvisor3/code/ci/default/tree/README.md -
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Mass-Up
MALDI-TOF data analysis tool
Mass-Up is an Open-Source mass spectrometry utility for proteomics designed to support the preprocessing and analysis of MALDI-TOF mass spectrometry data. Mass-Up includes several tools and operations to load, preprocess and analyze MALDI-TOF data. -
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Integrator
Integrates proteomic searches from multiple search engines
...For more information, you can have a look at the README.md file in the source code tree: https://sourceforge.net/p/lp-csic-uab/integrator/code/ci/default/tree/README.md - Gallardo, Ó., Ovelleiro, D., Gay, M., Carrascal, M., & Abian, J. (2014). A collection of open source applications for mass spectrometry data mining. PROTEOMICS, 14(20), 2275–2279. https://doi.org/10.1002/pmic.201400124 -
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TCellXTalk
TCellXTalk Web-App from LP CSIC/UAB
...The web-app at www.TCellXTalk.org makes TCellXTalk accessible from Internet, and enables the in silico prediction of potential co-modified peptides to facilitate their experimental detection, using targeted or directed mass spectrometry, for the study of protein post-translational modification cross-talk. More detailed information on TCellXTalk and the people at the CSIC/UAB Proteomics Laboratory behind it can be obtained at https://www.tcellxtalk.org/about/ - Casanovas, A., Gallardo, Ó., Carrascal, M., Abian, J., TCellXTalk facilitates the detection of co-modified peptides for the study of protein post-translational modification cross-talk in T cells. ... -
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EasierMGF
Converts RAW Thermo Files into MGF files
...For more information, you can have a look at the README.md file in the source code tree: https://sourceforge.net/p/lp-csic-uab/easiermgf3/code/ci/default/tree/README.md - Gallardo, Ó., Ovelleiro, D., Gay, M., Carrascal, M., & Abian, J. (2014). A collection of open source applications for mass spectrometry data mining. PROTEOMICS, 14(20), 2275–2279. https://doi.org/10.1002/pmic.201400124 -
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OmssaGUI
GUI front-end for OMSSA
...For more information, you can have a look at the README.md file in the source code tree: https://sourceforge.net/p/lp-csic-uab/omssagui/code/ci/default/tree/README.md - Gallardo, Ó., Ovelleiro, D., Gay, M., Carrascal, M., & Abian, J. (2014). A collection of open source applications for mass spectrometry data mining. PROTEOMICS, 14(20), 2275–2279. https://doi.org/10.1002/pmic.201400124 -
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SequestGUI
GUI front-end to sequest.exe
...For more information, you can have a look at the README.md file in the source code tree: https://sourceforge.net/p/lp-csic-uab/sequestgui/code/ci/default/tree/README.md - Gallardo, Ó., Ovelleiro, D., Gay, M., Carrascal, M., & Abian, J. (2014). A collection of open source applications for mass spectrometry data mining. PROTEOMICS, 14(20), 2275–2279. https://doi.org/10.1002/pmic.201400124 -
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Although mass spectrometry is well suited to identifying thousands of potential protein post-translational modifications (PTMs), it has historically been biased towards just a few. To measure the entire set of PTMs across diverse proteomes, software must overcome the dual challenges of covering enormous search spaces and distinguishing correct from incorrect spectrum interpretations.
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FastaTools
Performs several operations to Fasta protein databases
...For more information, you can have a look at the README.md file in the source code tree: https://sourceforge.net/p/lp-csic-uab/fastatools/code/ci/default/tree/README.md Or you can download the Documentation an Tutorial PDF file in the Files section: https://sourceforge.net/projects/fastatools.lp-csic-uab.p/files/FastaTools%20Documentation%20and%20Tutorials.pdf - Gallardo, Ó., Ovelleiro, D., Gay, M., Carrascal, M., & Abian, J. (2014). A collection of open source applications for mass spectrometry data mining. PROTEOMICS, 14(20), 2275–2279. https://doi.org/10.1002/pmic.201400124 -
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LymPHOS2
LymPHOS2 Web-App
...Proteomics 2009, 9, 3741–3751. DOI: 10.1002/pmic.200800701 - Gallardo, Ó., Ovelleiro, D., Gay, M., Carrascal, M., Abian, J., A collection of open source applications for mass spectrometry data mining. Proteomics 2014, 20, 2275-2279. DOI: 10.1002/pmic.20140012 -
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An open source framework for LC-MS based proteomics and metabolomics. OpenMS offers data structures and algorithms for the processing of mass spectrometry data. The library is written in C++. Our source code and wiki lives on GitHub (https://github.com/OpenMS/OpenMS).
