Thermo Scientific™

Compound Discoverer™ Software

Small molecule research doesn't require multiple software packages for confident insights: tame your characterization and identification challenges in a single package with Thermo Scientific™ Compound Discoverer™ Software.

Catalog Number	Includes
COMPOUNDDISC3	Compound Discoverer 3.5

Catalog number COMPOUNDDISC3

Price (USD)

Includes:

Compound Discoverer 3.5

Streamline and customize high-resolution accurate-mass data analysis with Compound Discoverer Software. Compound Discoverer Software simplifies and reduces processing, enabling you to go from analysis to insights faster. Leverage easy to use pre-built workflow templates or fully customizable node-based workflows, integrated compound identification capabilities, and statistical analysis tools for streamlined data analyses to deliver confident results to drive your decision making.

Experience the power of Compound Discoverer Software connected to the Thermo Scientific™ Ardia™ Platform to unlock enhanced features, including remote accessibility, collaboration tools, and data management.

Know more unknowns

Identify compounds through automatic multiple database and spectral library search tools including Thermo Scientific™ mzCloud™, Chemspider™, and BioCyc, and local database search tools such as the Thermo Scientific™ mzVault™ spectral library or mass lists.
Access the latest “auto processed” mzCloud libraries, and utilize both DIA and DDA scans for searching.
Determine elemental composition using high-resolution fine isotopes and MS/MS data.

Workflow flexibility to match analytical requirements

Compound Discoverer software offers complete flexibility, making it easy to assemble a workflow that matches the analytical requirements of your analysis.

Workflows are modular and assembled from a suite of advanced algorithms (nodes).
Workflow templates are customizable for different applications and included with the software.
Workflows can be enhanced with custom nodes to meet the needs of your most challenging research.

Advanced data processing and visualization

Analyze biological pathways with high-quality data processing and statistical analysis—support for stable isotope labeling (“flux analysis”) workflows to analyze differences in samples
Find real differences between sample sets with heat-map-like tables, interactive PCA, partial least squares discriminant analysis (PLS-DA), etc..
Visualize spectral trees along with fragmentation annotations and mzLogic algorithm for ranking chemical database hits using spectral library similarities for structural elucidation.
Use molecular networks to explore relationships between compounds.

Connect to Thermo Scientific Ardia Platform

Direct data access and result file upload.
Enables collaboration by connecting scientists, data, and instruments effortlessly and securely.

Specifications

For Use With (Application)Metabolomics

For Use With (Equipment)Mass Spectrometers

IncludesCompound Discoverer 3.5

Software3.5

TechniqueICP-OES, NG-MS, IRIS, IRIS

Unit SizeEach

Frequently asked questions (FAQs)

What types of workflows can Thermo Scientific Compound Discoverer software support?

Thermo Scientific Compound Discoverer software supports both untargeted and targeted workflows. Untargeted workflows allow users to detect, align, and analyze compounds in a sample set, including unknowns. Targeted workflows allow users to define expected compounds using criteria such as mass and retention time for focused analysis. The software also includes customizable workflow options, allowing users to extend functionality through scripting tools and adapt workflows to specific research needs.

How does Thermo Scientific Compound Discoverer software support comparison of sample groups?

Thermo Scientific Compound Discoverer software includes statistical and visualization tools to help compare sample groups and identify meaningful differences. These include multivariate analysis methods such as principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), and hierarchical clustering, along with visualization tools such as volcano plots. The software also allows users to filter compound results based on quality metrics and map identified compounds to biological pathways for additional context.

When should I use Thermo Scientific Compound Discoverer software for small-molecule analysis?

Thermo Scientific Compound Discoverer software is well suited for laboratories performing small-molecule analysis using high-resolution accurate-mass (HRAM) data, particularly when both expected and unknown compounds need to be characterized. It is commonly used in workflows such as metabolomics, environmental and food safety testing, impurity and metabolite identification, and forensic toxicology. It may be especially useful when laboratories need to combine targeted and untargeted analysis within a single workflow.