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MassBank: a public repository for sharing mass spectral data for life sciences.
MassBank is the first public repository of mass spectra of small chemical compounds for life sciences (<3000 Da). The database contains 605 electron-ionization mass spectrometry (EI-MS), 137 fastExpand
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A Cross-platform Toolkit for Mass Spectrometry and Proteomics
Mass-spectrometry-based proteomics has become an important component of biological research. Numerous proteomics methods have been developed to identify and quantify the proteins in biological andExpand
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Highly sensitive feature detection for high resolution LC/MS
TLDR
We developed a new feature detection algorithm centWave for high-resolution LC/MS data sets, which collects regions of interest (partial mass traces) in the raw-data, and applies continuous wavelet transformation and optionally Gauss-fitting in the chromatographic domain. Expand
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In silico fragmentation for computer assisted identification of metabolite mass spectra
TLDR
We presented a method that is able to identify small molecules from tandem MS measurements, even without spectral reference data or a large set of fragmentation rules. Expand
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CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets.
Liquid chromatography coupled to mass spectrometry is routinely used for metabolomics experiments. In contrast to the fairly routine and automated data acquisition steps, subsequent compoundExpand
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MetaboLights—an open-access general-purpose repository for metabolomics studies and associated meta-data
TLDR
MetaboLights (http://www.ebi.ac.uk/metabolights) is the first general-purpose, open-access repository for metabolomics studies, their raw experimental data and associated metadata, maintained by one of the major open- access data providers in molecular biology. Expand
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MetFrag relaunched: incorporating strategies beyond in silico fragmentation
BackgroundThe in silico fragmenter MetFrag, launched in 2010, was one of the first approaches combining compound database searching and fragmentation prediction for small molecule identification fromExpand
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ISA software suite: supporting standards-compliant experimental annotation and enabling curation at the community level
TLDR
Summary: The first open source software suite for experimentalists and curators that (i) assists in the annotation and local management of experimental metadata from high-throughput studies employing one or a combination of omics and other technologies; (ii) empowers users to uptake community-defined checklists and ontologies; (iii) facilitates submission to international public repositories. Expand
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Toward interoperable bioscience data
To make full use of research data, the bioscience community needs to adopt technologies and reward mechanisms that support interoperability and promote the growth of an open 'data commoning' culture.Expand
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Effect-directed analysis supporting monitoring of aquatic environments--An in-depth overview.
TLDR
Aquatic environments are often contaminated with complex mixtures of chemicals that may pose a risk to ecosystems and human health. Expand
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