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.
Registration for the Compound Discoverer Users meeting at ASMS 2019 is now open.
ChemSpider recently removed PubChem as a data source. Therefore, PubChem is no longer available in the Search ChemSpider node.