Author Archives: Ralf Tautenhahn
QuickFix 1 for Compound Discoverer 3.2 is now available for download : https://thermo.flexnetoperations.com/control/thmo/product?plneID=820507 .
It primarily fixes the problem with invalid structures in the Natural Products Atlas Mass List, which sometimes caused a “Cannot create structure from given MOL string” error. We also made a small change in the Mass List Editor to make sure we don’t see this problem again with other mass lists.
Willing to improve your knowledge and experience with Compound Discoverer software? These webinars are for you!
Wednesday March 3rd 11.00 CET: Exciting additions to
an exciting software, CD 3.2 update
Go to https://lnkd.in/eE6Nrrk and register.
Thursday March 11th 10.30 CET: Starting your journey
with Compound Discoverer
Go to https://lnkd.in/evswD5G and register.
Tuesday March 16th 10.30 CET: Data visualization and
statistical analysis in CD 3.2
Go to https://lnkd.in/eaYkWgq and register.
Wednesday March 17th 10.30 CET: Compound
Identification tools in CD 3.2
Go to https://lnkd.in/e9UVWkF and register.
Tuesday March 23th 11.00 CET: Acquisition strategies
to get the most out of Compound Discoverer
Go to https://lnkd.in/euGyK46 and register.
Compound Discoverer 3.2 has been released. New features include:
- Processing capability for GC-Orbitrap data
- Neutral loss searches
- Custom tags for annotating and filtering result table entries
- Support for importing structures from SDF files
- Support for importing the information for a study from an Excel spreadsheet, including the names and location of the input files, their sample types, and their study factor values.
- New Apply Missing Value Imputation node that is available as an alternative to the Gap Filling node
- New Apply SERRF QC Correction node for QC-based correction of batch effects that uses the Systematic Error Removal using Random Forests method described by Fan et al.
- […] for more details on new features and enhancements please see the Release Notes that come with the software.
Compound Discoverer 3.2 can be downloaded from here.
|Data to knowledge with extensive Mass spectral library resources – mzCloud combined with Thermo Scientific instrument solutions|
19th Nov 1pm ET – Tim Stratton
GC-Orbi, CD: Gain new impactful insights for your analysis with Thermo Scientific GC-Orbitrap MS and Compound Discoverer 3.2 software
30th Nov 1pm ET – Xin Zheng, Jason Cole
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.
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!
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.
The registration is now open for our annual Users Meeting in Germany. We are looking forward to see you in Bremen!
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.