MetExpert

Brought to you by: fengqiu1982

Downloads: 1 This Week

Last Update: 2017-10-28

Get an email when there's a new version of MetExpert

MetExpert is an expert system to assist users with limited expertise in informatics to interpret GCMS data for metabolite identification without querying spectral databases

Features

MetExpert performs in silico derivatization to increase the searchable chemical space of existing molecular structure databases
MetExpert employs machine learning techniques for the prediction of retention indices and molecular substructures
MetExpert prioritizes the candidate molecules using orthogonal dataset through a streamlined, automated pipeline

Project Samples

MetExpert Infographic

MetExpert Pipeline

Project Activity

See All Activity >

Follow MetExpert

MetExpert Web Site

Other Useful Business Software

$300 Free Credits for Your Google Cloud Projects Icon

$300 Free Credits for Your Google Cloud Projects

Start building on Google Cloud with $300 in free credits. No commitment, no credit card required until you're ready to scale.

Launch your next project with $300 in free Google Cloud credits—no strings attached. Test, build, and deploy without risk. Use your credits across the entire Google Cloud platform to find what works best for your needs. After your credits are used, continue with always-free tier services. Only pay when you're ready to scale. Sign up in minutes and start exploring.

Start Free Trial

Rate This Project

Login To Rate This Project

User Reviews

Be the first to post a review of MetExpert!

Additional Project Details

Registered

2017-10-20

Report inappropriate content

$300 Free Credits for Your Google Cloud Projects

Start building on Google Cloud with $300 in free credits. No commitment, no credit card required until you're ready to scale.

Launch your next project with $300 in free Google Cloud credits—no strings attached. Test, build, and deploy without risk. Use your credits across the entire Google Cloud platform to find what works best for your needs. After your credits are used, continue with always-free tier services. Only pay when you're ready to scale. Sign up in minutes and start exploring.

Start Free Trial

Recommended Projects

SGMNS
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. Then, the annotated metabolite features were used as new seeds for annotation propagation again. A total of 2,041 metabolites were annotated from a pooled biological sample, and the annotation accuracy was > 83% with RSD < 2%.
ChemCrow
Chemcrow
LMAPper - The SPM and Mol Viewer
Where SPM images and molecular models meet
Gabedit
Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
MutAid
MutAid: Sanger and NGS based pipeline for mutation screening.