Author Archives: Ralf Tautenhahn

Compound Discoverer 3.2 – The Ultimate Toolbox to Analyze Untargeted Metabolomics Data

Compound Discoverer is an integrated software platform to handle all your metabolomics data analysis needs including statistics for comparative analysis, unknown annotations, data visualization, pathway mapping, and stable isotope labeling. In this presentation, we will discuss some of the challenges in metabolomics data analysis and take a closer look at the unique tools and flexible workflows in Compound Discoverer that help streamline the data analysis and get results faster. This presentation also includes a preview of the new features in the upcoming version 3.2.

Oct 2, 2020 12:30 PM CDT at the Virtual Users Meeting

Virtual Mass Spec Users Meeting is Open for Registration

New Scripting Nodes

A couple new scripting nodes can be found here.

  • Adding an m/z column to the Compounds table
  • Adding m/z and Delta Mass [ppm] columns to the Expected Compounds table
  • Calculate O/C and H/C ratios in the Compounds table
  •  Show KEGG IDs (top mzCloud hit) in the Compounds table 

Your feedback and requests for additional scripting nodes are welcome!

Working from home

We appreciate that many people are transitioning to working from home and would like to do what we can to ease that transition. We realize that you may need access to data processing software, which is currently licensed on a lab-based computer. We would like to remind you that you can download fully functioning versions of our software from http://thermo.flexnetoperations.com to load on a remote-based computer. You will get an automatic 60-day trial license (no license key needed), which we will extend as needed during this challenging period. To extend a license, please send an email to ThermoMSLicensing@thermofisher.com.

Compound Discoverer & Proteome Discoverer Users Meeting 2019

The registration is now open for our annual Users Meeting in Germany. We are looking forward to see you in Bremen!

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Compound Discoverer 3.1 released

Compound Discoverer 3.1 has just been released!  New features include :

  • Molecular Networks to interactively explore relationships between compounds based on transformations and spectral similarity
  • Scripting node to embed scripts—for example, Python or R scripts—in workflows
  • Mass Defect Plot for Compounds and Expected Compounds
  • Search mzCloud node:
    • Supports automatic searches of multiple spectral libraries
    • Supports the new “Autoprocessed” mzCloud library
    • Displays the fragment structure for matching peaks

Download a free demo from here.

Compound Discoverer Users meeting at ASMS

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Registration for the Compound Discoverer Users meeting at ASMS 2019 is now open.

Compound Discoverer 3.0 wins Innovation Award

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We are very happy that Compound Discoverer 3.0 was named among the Top 15 Innovations of 2018 by The Analytical Scientist  !

Compound Discoverer 3.0 released

Compound Discoverer 3.0 has been released!

Some of the major new features added in Compound Discoverer 3.0 include:

  • Untargeted stable isotopic label analysis (isotopic or metabolic flux analysis).
  • mzLogicTM algorithm – a new approach to rank order chemical database putative candidates leveraging the >2 million real reference spectra from mzCloud.
  • Partial reprocessing of workflows
  • MetabolikaTM pathways

Download a free demo from here.

For more information, brochures and videos please also visit thermofisher.com.

Proteome Discoverer & Compound Discoverer Users Meeting 2018

Registration is now open for our annual Users Meeting in Bremen!

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