A5014348944- Metabolomics and Mass Spectrometry Studies
- Advanced Chemical Physics Studies
- Biomedical Text Mining and Ontologies
- Bioinformatics and Genomic Networks
- Spectroscopy and Quantum Chemical Studies
- Scientific Computing and Data Management
- nanoparticles nucleation surface interactions
- Quantum, superfluid, helium dynamics
- Advanced Proteomics Techniques and Applications
- Cold Atom Physics and Bose-Einstein Condensates
- Spectroscopy and Laser Applications
- Research Data Management Practices
- Semantic Web and Ontologies
- Computational Drug Discovery Methods
- Catalytic Processes in Materials Science
- Traditional Chinese Medicine Studies
- Data Visualization and Analytics
- Nonlinear Photonic Systems
- Molecular Junctions and Nanostructures
- Electron and X-Ray Spectroscopy Techniques
- Mechanical and Optical Resonators
- Atmospheric Ozone and Climate
- Atmospheric chemistry and aerosols
- Surface and Thin Film Phenomena
- Laser-Matter Interactions and Applications
European Bioinformatics Institute
2012-2021
Wellcome Sanger Institute
2020-2021
Wellcome Trust
2012-2017
University of Cambridge
2013
Lafayette College
1999-2005
Massachusetts Institute of Technology
1998-2002
Lehigh University
1992-1997
University of Minnesota
1985-1992
University of California, Santa Barbara
1988-1992
Twin Cities Orthopedics
1987-1988
MetaboLights is a database for metabolomics studies, their raw experimental data and associated metadata. The cross-species cross-technique it covers metabolite structures reference spectra as well biological roles locations. the recommended repository number of leading journals ELIXIR, European infrastructure life science information. In this article, we describe significant updates that have made over last two years to resource respond increasing amount diversity being submitted by...
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 major providers in molecular biology. Metabolomic profiling an important tool research into biological functioning systemic perturbations caused diseases, diet environment. The effectiveness such methods depends on availability public open across a broad range conditions. repository, powered...
To make full use of research data, the bioscience community needs to adopt technologies and reward mechanisms that support interoperability promote growth an open 'data commoning' culture. Here we describe prerequisites for data commoning present established growing ecosystem solutions using shared 'Investigation-Study-Assay' framework vision.
Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary molecular entities focused on ‘small’ chemical compounds. The in question are either natural products or synthetic used to intervene the processes living organisms. Genome-encoded macromolecules (nucleic acids, proteins and peptides derived from by cleavage) not as rule included ChEBI. In addition entities, ChEBI contains groups (parts entities) classes entities. includes an ontological classification, whereby...
Abstract MetaboLights is the first general purpose, open‐access database repository for cross‐platform and cross‐species metabolomics research at European Bioinformatics Institute (EMBL‐EBI). Based upon open‐source ISA framework, provides Metabolomics Standard Initiative (MSI) compliant metadata raw experimental data associated with experiments. Users can upload their study datasets into Repository. These studies are then automatically assigned a stable unique identifier (e.g., MTBLS1) that...
Metabolomics has become a crucial phenotyping technique in range of research fields including medicine, the life sciences, biotechnology and environmental sciences. This necessitates transfer experimental information between groups, as well potentially to publishers funders. After initial efforts metabolomics standards initiative, minimum reporting were proposed which included concepts for databases. Built by community, infrastructure are still needed allow storage, exchange, comparison...
Metabolomics is the comprehensive study of a multitude small molecules to gain insight into an organism's metabolism. The research field dynamic and expanding with applications across biomedical, biotechnological, many other applied biological domains. Its computationally intensive nature has driven requirements for open data formats, repositories, analysis tools. However, rapid progress resulted in mosaic independent, sometimes incompatible, methods that are difficult connect useful...
A new method for quantum mechanical calculations of cross sections molecular energy transfer and chemical reactions is presented, it applied to inelastic reactive collisions I, H, D with H2. The involves the expansion in a square-integrable basis set amplitude density due difference between true interaction potential distortion solution large coupled equations function coefficients. transition probabilities, which correspond integrals over density, are related straightforwardly these
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXT.SCRIPTL.2 solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) .fwdarw. HD HKenneth Haug, David W. Schwenke, Yakov Shima, Donald G. Truhlar, John Zhang, and J. KouriCite this: Phys. Chem. 1986, 90, 26, 6757–6759Publication Date (Print):December 1, 1986Publication History Published online1 May 2002Published inissue 1 December...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTVariational basis-set calculations of accurate quantum mechanical reaction probabilitiesDavid W. Schwenke, Kenneth. Haug, Donald G. Truhlar, Yan. Sun, John Z. H. Zhang, and J. KouriCite this: Phys. Chem. 1987, 91, 24, 6080–6082Publication Date (Print):November 1, 1987Publication History Published online1 May 2002Published inissue 1 November 1987https://pubs.acs.org/doi/10.1021/j100308a002https://doi.org/10.1021/j100308a002research-articleACS...
Exciting funding initiatives are emerging in Europe and the US for metabolomics data production, storage, dissemination analysis. This is based on a rich ecosystem of resources around world, which has been build during past ten years, including but not limited to such as MassBank Japan Human Metabolome Database Canada. Now, European Bioinformatics Institute launched MetaboLights, database experiments associated metadata (http://www.ebi.ac.uk/metabolights). It first comprehensive,...
For metabolomics to achieve its full potential in both the basic and applied sciences accessibility, reporting, reproducibility overall harmonisation of such computational tools resources must be improved significantly.Only then can there confidence that results obtained one laboratory reproduced another elsewhere across globe.The development standardised reproducible workflows provides route achieving closer harmonisation.This is a logical evolution following work Metabolomics Standards...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTQuantum mechanical algebraic variational methods for inelastic and reactive molecular collisionsDavid W. Schwenke, Kenneth Haug, Meishan Zhao, Donald G. Truhlar, Yan Sun, John Z. H. Zhang, J. KouriCite this: Phys. Chem. 1988, 92, 11, 3202–3216Publication Date (Print):June 1, 1988Publication History Published online1 May 2002Published inissue 1 June...
NMR is a widely used analytical technique with growing number of repositories available. As result, demands for vendor-agnostic, open data format long-term archiving have emerged the aim to ease and encourage sharing, comparison, reuse data. Here we present nmrML, an XML-based exchange storage spectral The nmrML intended be fully compatible existing chemical, biochemical, metabolomics experiments. can capture raw data, acquisition parameters, where available metadata, such as chemical...
Mass spectrometry (MS) is one of the primary techniques used for large-scale analysis small molecules in metabolomics studies. To date, there has been little data format standardization this field, as different software packages export results formats represented XML or plain text, making sharing, database deposition, and reanalysis highly challenging. Working within consortia Metabolomics Standards Initiative, Proteomics Society, we have created mzTab-M to act a common output from...
We report converged quantum mechanical reaction probabilities for O+H2(v=0,1)→OH+H zero total angular momentum as obtained by an ℒ2 expansion of the reactive amplitude density. These provide a benchmark testing approximate dynamical theories, and this is illustrated comparisons to centrifugal sudden distorted wave least-action calculations vibrationally adiabatic threshold energies.
MetaboLights is the first general-purpose open-access curated repository for metabolomic studies, their raw experimental data and associated metadata, maintained by one of major providers in molecular biology. Increases number depositions, samples per study file size submitted to present a challenge objective ensuring high-quality standardized context diverse workflows representations. Here, we describe curation pipeline, its challenges practical application quality control complex...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSodium (Na43+) clusters in sodium sodaliteV. I. Srdanov, K. Haug, H. Metiu, and G. D. StuckyCite this: J. Phys. Chem. 1992, 96, 22, 9039–9043Publication Date (Print):October 1, 1992Publication History Published online1 May 2002Published inissue 1 October 1992https://pubs.acs.org/doi/10.1021/j100201a064https://doi.org/10.1021/j100201a064research-articleACS PublicationsRequest reuse permissionsArticle Views214Altmetric-Citations57LEARN ABOUT THESE...
The Investigation/Study/Assay (ISA) Metadata Framework is an established and widely used set of open source community specifications software tools for enabling discovery, exchange, publication metadata from experiments in the life sciences. original ISA suite provided a user-facing Java creating manipulating information structured ISA-Tab-a now tabular format. To make framework more accessible to machines enable programmatic manipulation experiment metadata, JSON serialization ISA-JSON was...
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTDistinctive Reactivities of Surface-Bound H and Bulk for the Catalytic Hydrogenation AcetyleneK. L. Haug, T. Bürgi, R. Trautman, S. CeyerView Author Information Department Chemistry Massachusetts Institute Technology Cambridge, 02139 Cite this: J. Am. Chem. Soc. 1998, 120, 34, 8885–8886Publication Date (Web):August 15, 1998Publication History Received5 June 1998Published online15 August inissue 1 September...
We examine the migration of a classical hydrogen atom adsorbed on Ni(100) surface, in temperature range when motion consists jumps between lattice sites. view these as isomerization reactions and calculate exactly their rate constants by using correlation function theory. detail effect motion, fluctuations distortion jumping rates test accuracy transition state propose new approximation to constant which includes all effects incorporated theory calculates approximately dynamic correction due...