Extracts collisional cross sections (CCSs) from multi-electric field drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMSMS) data. PIXiE allows to extract data and construct a reference library of experimental CCS values that can then be used in high throughput omics analyses. It supports the extraction of arrival times, molecular CCSs and accurate mass data. The software includes a parallel batch processor.
Queries human reactome via an application programming interface (API). Reactome Pengine allows users to send their own Prolog programs with a query to the engine. The queries benefit of the inbuilt procedures that exploits several facts and rules together to infer solutions. This tool is available either via a SWISH web notebook or through a SWI-Prolog program running on a local machine.
Offers a web application for detecting metabolic pathways on orphan metabolites. GREP aims to provide a contributing tool in environment genomics by pointing out possible reactions and pathways in which orphan metabolites are possibly involved. The application is developed to allow users to input compounds in multiple format or to insert two entries for retrieving the reactions related to both submitted components.
It captures the entire lifecycle of a sample starting from project and experiment design to sample analysis, data capture and storage. MASTR-MS is a downloadable and installable LIMS solution that can be deployed either within a single laboratory or used to link workflows across a multisite network. It acts as an electronic notebook, facilitating project management within a single laboratory or a multi-node collaborative environment. MASTR-MS can be used to track and share metabolomics experiments within a single laboratory or across large collaborative networks. Its comprehensive functions and features enable researchers and facilities to effectively manage a wide range of different project and experimental data types and facilitate the mining of new and existing datasets.
Allows “post-feature selection” correlation analysis. MetaFIND is a metabolomics feature analysis tool that analyzes the set of features retrieved by the investigator's chosen feature selection technique and provides support for uncovering the various metabolite signatures that may be present within this set. The software also enables the examination of correlations outside the selected feature set. It can be useful for metabolite signature identification, feature discovery and may aid inference of metabolic relationships by identifying highly correlated metabolites.
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