Compound Discoverer now supports batch searching against the mzCloudTM spectral library (mzCloud.org) including spectral similarity searching in version 2.1! Increase the structure information available for structure interpretation of previously unidentified compounds.
Three new tutorial quick video have been added:
1. Use Custom Explanations to elucidate structure and run FISh Scoring on the fly for expected or unknown compounds.
2. How to correlate specialized traces (UV, PDA, analog traces or pattern traces) to MS peaks.
3. How to report manual peaks with correlated MS peaks.
New Tutorial Quick Video on “How to copy a structure from Related Structures table and save as .mol file”.
New tutorial quick video is now available on how to copy a structure from Related Structures table and save as a .mol file.
View the new tutorial quick video on Data Processing nodes including the Mass Defect Filter node and Retention Time Aligner node.
New Resources page where you can download or view scientific posters, application notes and presentations highlighting the use of Compound Discoverer for various small molecule research applications.
View the new quick tutorial video on how to copy a spectrum in Compound Discoverer and paste into mzCloud for compound ID.
View the new tutorial video on the example study. The example study is located on the Compound Discoverer 1.0 software media. This video will walk you through setting up study, setting up a node based processing workflow, running analysis on a sample group, results review and generating report.
View the new tutorial quick video on how to use the filter tool in results review. For example, use the filter tool to filter out peaks that only exist in the Control.
Check out the new tutorial quick video on how to process data by creating an analysis in Tutorials | Tutorial Quick Videos.
We’re excited to share the latest evolution of Thermo Fisher Scientific Compound Discoverer with the new version 2.1 (CD 2.1), our unique application for small molecule research applications in LC- HRAM MS. With Compound Discoverer 2.1 we’ve continued to improve and added even more capabilities for both “known parent” and “unknown parent” (untargeted) analysis.
In Compound Discoverer 2.1 we’ve added or improved features relevant to all applications. Here’s just a few of the improvements or additions you’ll see in CD 2.1:
- Easily generate potential transformation products from multiple starting compounds at once.
- Addition of both Similarity searching and handling of stepped collision energy searching in mzCloud!
- New normalization capabilities – Pooled QC Normalization.
- Enhanced elemental composition calculation utilizing both very high resolution MS1 and MS/MS fragmentation data.
- Better user control of compound annotation
- Make better use of database matches with in silico fragmentation ranking of hits.
- Connectivity to BioCyc for pathway visualization
- Search local fragmentation spectral libraries in mzVault.
On this site, you will find several training and quick start videos to help you get going with Compound Discoverer 2.1 as well as options to provide feedback and get additional help with questions you may have.
– The Compound Discoverer Team