Search Results for "chromatography"

SW for controlling of chromatographic devices and subsequent evaluation of the acquired data. Integrated instrument control uses uLAN protocol. There are AD converters (i.e. ULAD32 analog to uLan and USB converter) and SW plugins for others.

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. ...

...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.

OpenChrom is a tool for gas chromatography and mass spectrometry. The focus is to handle data files from different GC/MS and GC/FID systems and vendors. Its functionality and algorithms can be extended using a flexible plugin approach, based on Eclipse RCP.

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. ...

Maui is the Maltcms User Interface, a rich client application for Chromatography-Mass Spectrometry and related research areas.

The Maltcms - Modular Application Toolkit for Chromatography Mass-Spectrometry is a JAVA API for preprocessing, alignment, analysis and visualization of data stored in open file formats used in Proteomics and Metabolomics research.

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. ...

...The two major components are: (1) A dynamic block summarization method for peak intensity data to correct mis-aligned peak features across the samples, significantly alleviating the missing data problem. (2) A novel data normalization procedure that adaptively adjusts the normalizing factor for the temporal variation in the chromatography based on the data from local retention time regions.

...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

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. ...

Flint is a small Java based integrator for use on chromatography data. In time another project called Tinder will support a GUI for use together with Flint.

Christhin (Chromatography-Riser-Thin) is an Octave package to analyze quantitatively the results of a Thin Layer Chromatography (TLC) quickly and with great precision. It also provides extensive graphics capabilities for data visualization and manipulation.

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.

Ion Chromatography Data Analyzer for analyzing wasted oil. Can parse data file from HW2000 workstation.

This project supports ASTM E13.15 "Analytical Data Magement" in its work defining AnIML, an XML standard for representing, managing and interchanging analytical chemistry and biology data.

A simulator for LC-MS (Liquid Chromatography - Mass Spectrometry) data.

Numerical Resolution of the Inverse Problem for Chromatography using Evolutionary Algorithms and Adaptive Multiresolution. The goal is to identify the multicomponent equilibrium isotherm from experimental chromatograms.

This application is a useful tool to convert numeric series (chromatography or mass spectrometry) in a graphic, like SDS page gel or DNA gel to compare it visually. It also includes a database to quickly find matches with user defined profiles.

ezData is a cross-platform data processing program designed for data acquired from chromatography, CE, spectroscopy, and other data in need of peak-definement, data comparison, graphic viewing, and formated data report. (based on wxWidgets)