Search Results for "liquid chromatography"
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Showing 15 open source projects for "liquid chromatography"
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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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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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Calis-p
Estimates delta13C of species in a microbiome from proteome data
...It requires a mzIdent (or target spectrum match) and mzML files as the input and requires about 1 min per mzML file with 10 threads and needs <10 Gb of RAM. It has been tested with data from various nano liquid chromatography/Orbitrap platforms. For successful SIP, it is extremely sensitive, but requires the 13C fraction to remain below 10%. A newer version is available at github and we strongly recommend to try it out: https://github.com/kinestetika/Calisp. -
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datasw
datasw, a tool for rapid processing of HPLC-SAXS data.
Small-angle X-ray scattering (SAXS) in solution is a common low-resolution method which can efficiently complement high-resolution information obtained by crystallography or NMR. Sample monodispersity is key to reliable SAXS data interpretation and model building. Beamline setups with inline high-performance liquid chromatography (HPLC) are particularly useful for accurate profiling of heterogeneous samples. The program DATASW performs averaging of individual data frames from HPLC-SAXS experiment using a sliding window of a user-specified size, calculates overall parameters (I(0), Rg, Dmax and MW) and predicts the folding state (folded/unfolded) of the sample. ... -
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MetaOpen
Metabolomics Bioinformatics Tools
...This will facilitate the development of preventive, predictive and personalized medicine for specific diseases and will promote health and wellness. We use a number of high-throughput analytical platforms including multidimensional liquid chromatography-mass spectrometry (MDLC-MS) for proteomics, and for metabolomics; liquid chromatography-mass spectrometry (LC-MS), and comprehensive two-dimensional gas chromatography-mass spectrometry (GCxGC/TOF-MS). Each type of analysis affords limited analyte coverage of molecules present in a patient sample and therefore provides only a partial molecular profile for an individual patient. ... -
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iMet-Q (intelligent Metabolomic Quantitation) is an automated tool with friendly user interfaces for quantifying metabolites in full-scan liquid chromatography-mass spectrometry (LC-MS) data. It has a complete quantitation procedure for noise removal, peak detection and peak alignment. In addition to accurate quantitation, iMet-Q provides the charge states and isotope ratios of detected compounds. It accepts input data in netCDF, mzXML, and mzML format and exports quantitation results in csv and txt format. ...
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RT-alignment
Graph-based time alignment algorithms for multiple LC-MS datasets
Liquid chromatography coupled to mass spectrometry (LC-MS) is the dominant technological platform for proteomics. An LC-MS analysis of a complex biological sample can be visualized as a “map” of which the positional coordinates are the mass-to-charge ratio (m/z) and chromatographic retention time (RT) of the chemical species profiled. Label-free quantitative-proteomics requires the alignment and comparison of multiple LC-MS maps to ascertain the reproducibility of experiments or reveal proteome changes under different conditions. ... -
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...The MALDI version deconvolutes regular and overlapping glycans using simple model matching; The ESI version extracts glycans using adduct information. Currently, it can be executed on Windows XP, Vista, 7 with .net framework 2.0 installed. "Automated Annotation and Quantification of Glycans Using Liquid Chromatography Mass Spectrometry (LC-MS)." Bioinformatics, C.Y. Yu, A. Mayampurath, Y. Hu, Y. Mechref and H. Tang, Apr 2013
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LipidMiner
a software for automated identification and quantification of lipids f
a software for automated identification and quantification of lipids from multiple liquid chromatography-mass spectrometry data sets -
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CADET
Chromatography Analysis and Design Toolkit
We have moved to GitHub: https://github.com/cadet The Chromatography Analysis and Design Toolkit (CADET) is developed at the Institute of Bio- and Geosciences 1 (IBG-1) under supervision of Prof. Eric von Lieres. The core of the CADET software is a fast and accurate solver for the General Rate Model (GRM) of packed bed liquid chromatography. The CADET solver covers a wide range of GRM variants, combining different transport and binding models with state-of-the-art mathematical algorithms and scientific computing techniques. ... -
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HPLC simulator is a web-based high-pressure liquid chromatography simulation. Adjust a wide range of chromatographic parameters and see their affect on retention times, column efficiency, backpressure, and more.
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MetCore
Metabolomics Bioinformatics Tools
...This will facilitate the development of preventive, predictive and personalized medicine for specific diseases and will promote health and wellness. We use a number of high-throughput analytical platforms including multidimensional liquid chromatography-mass spectrometry (MDLC-MS) for proteomics, and for metabolomics; liquid chromatography-mass spectrometry (LC-MS), and comprehensive two-dimensional gas chromatography-mass spectrometry (GCxGC/TOF-MS). Each type of analysis affords limited analyte coverage of molecules present in a patient sample and therefore provides only a partial molecular profile for an individual patient. ... -
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SCFIA is an important tools to Identify corresponding features (LC peaks registered by the same peptide) in multiple Liquid Chromatography/Mass Spectrometry (LC/MS) datasets in the analysis of complex peptide or protein mixtures.
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HPLC Fluid Visualizer
HPLC Fluid Visualization tool
HPLC Fluid Visualizer is a tool that helps visualize fluid flow through the complex series of valves and tubing often used in high-performance liquid chromatography. Place pumps, valves, and other HPLC parts in the workspace, connect them with tubing, and the software will automatically calculate backpressure, dispersion, and gradient delay.
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