Mass Frontier 8.0 Spectral Interpretation Software

Solve your small molecule identification challenges

Confident small molecule unknown compound identification and structural elucidation can be labor intensive and time consuming. Simplify and streamline this challenge through the use of Thermo Scientific Mass Frontier software which utilizes the most high quality, fully curated experimental spectral and fragmentation libraries available to provide greater insights, understanding and confidence when turning your data into actionable knowledge.

Key benefits of Mass Frontier Software

Increase unknown ID throughput and confidence Know your unknowns From spectra to structure Build, store, share and leverage your knowledge
Take control of your unknown small molecule identification challenges and make use of comprehensive libraries, fragmentation tools, reporting and curation tools – turning your data into knowledge. Automate complex sample deconvolution and library searching to identify your unknowns using the world’s largest and highest quality mass spectral library. From infusion or LC-MS, nominal or high resolution data, take high quality MSn data and deliver results; even with no library hit, fragmentation information and leading algorithms provide you with actionable results. Explain your identifications through fragmentation or reaction pathways, with the ability to build and share proprietary libraries to leverage your knowledge.

Learn more about how Mass Frontier Spectral Interpretation Software works


Covering a wide range of small molecule applications, the extensive structural and chemical diversity of mzCloud, ensures absolute confidence in any unknown identifications.

Making use of exhaustive high-resolution MS/MS and multi-stage MSn spectra, combined with extensive metadata, the world's largest (in terms of total spectra and data per compound) and most extensively curated mass spectral library delivers powerful unknown identification capabilities.

Identify more unknowns with MSn and SubTree search

More unknowns can be confidently identified with MSn and substructure spectral matching, utilizing the full power of structure retrieval from online databases or user provided structures.

How was the world's largest mass spectral fragmentation library, mzCloud, created?

What happens when you don't get a match from your library search? You can still utilize the comprehensive fragmentation information contained within mzCloud! Through spectral similarity and sub-structural information (precursor ion fingerprinting), mzLogic can take all of this information and provide you with the best candidates for your true unknowns.

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When small molecule unknowns don't provide a spectral hit, how can we still identify them?

Maximize your real fragmentation data by combining spectral library similarity searching with chemical database searching.


For the creation, editing and searching of reaction pathways, the new Metabolika module means you can take your knowledge to the next level. With publication quality graphical functionality to create and edit reaction pathways, and more than 370 curated and annotated biochemical pathways for a range of organisms already included, it is easier than ever to share your pathway knowledge.

Metabolika Module is also utilized within substructure searching, fragmentation prediction and for mzLogic, further increasing the chances of unknown compound identification.

Example of an included Matabolika biological pathway

An example of an included Metabolika biological pathway, which can be fully edited and added to.

Automated fragmentation annotation and understanding

Confident structural elucidation through the use of automated fragmentation annotation of MSn spectral trees. Fragmentation pathways can also be predicted based upon submission of a structure, and makes full use of the HighChem Fragmentation Library™: this contains information from more than 52,000 fragmentation schemes, 217,000 individual reactions, 256,000 chemical structures and 216,000 decoded mechanisms from peer reviewed literature.


With the ability to create, curate and share your libraries, and therefore knowledge, comes the power to really share your insights across your organization. Curator allows you to use the same tools that curate mzCloud to create your own high quality mass spectral libraries; these libraries are easily managed within Mass Frontier’s Data Manager, with this knowledge being shared across your network with the included Server Manager.

Curated spectral record – local mzCloud

The new curator module automates spectral tree curation, fragment annotation and mass recalibration for your proprietary compounds to build a high quality curated local MSn library.

New Generation of Software Tools for the Identification of Compounds

Addressing the "Identity Crisis" in Small Molecule Compound Identification isn’t easy. Learn how you can use Thermo Scientific Mass Frontier software and an integrated software framework to translate high quality mass spectra into more confidently-assigned small molecule structures.

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Ordering guide for Mass Frontier Spectral Interpretation Software

Connect your lab to drive more insights from your data

Connect your lab to drive more insights from your data

Small molecule characterization and identification clouding your decision making? Cloud-based technologies, including mass spectrometry analysis software, are becoming more prevalent in laboratories.

Mass Spectrometry Support Center

Mass Spectrometry Support Center

One resource for all your support needs related to mass spectrometry instruments and software. Obtain relevant technical information, view tips and tricks when starting an experiment, and/or find answers to some common problems.

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