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Solve your small molecule identification challenges
Identifying and structurally elucidating unknown small molecules from LC-MS and MSⁿ data can be time-consuming. Thermo Scientific Mass Frontier Spectral Interpretation Software is designed to simplify this challenge by turning complex fragmentation data into confident structural insights using advanced algorithms, curated knowledge, and interpretation tools. It can be used as a standalone solution or enhanced with the optional mzCloud library and Thermo Scientific Compound Discoverer Software.
Decades of fragmentation mechanisms expertise, codified
Sledgehammer algorithm utilizes the HighChem Fragmentation Library; a manually curated knowledge base designed to power confident, mechanism driven structural elucidation. Developed since 2001, this professionally curated database contains over 54,000 compounds and over 225,000 individually documented fragmentation mechanisms. Each entry is manually extracted from peer-reviewed literature, rigorously verified by specialists, systematically codified and linked to its original reference.
Far more than a collection of literature data, this structured and deeply annotated knowledge base transforms published scientific evidence into computable intelligence.
mzCloud advanced curated spectral library
Mass Frontier software is connected to mzCloud, supporting searches against expanding online spectral library.
mzCloud is an advanced, meticulously curated online spectral library of high-quality MS² and MSⁿ data, enriched with comprehensive metadata, multiple compound identifiers, and links to external databases. Spectra are annotated with molecular substructures to enhance compound identification and similarity searching, and are supported by an AI/ML-driven confidence score model for identification. Continuous expansion and simple authentication-based access helps ensure reliable access to the latest, professionally curated mass spectral knowledge.
How Mass Frontier software fits into your workflow
Mass Frontier software workflows—from data acquisition into structural elucidation and compound identification
Mass Frontier software enables confident compound identification from your data. It deconvolutes complex LC MS and MSⁿ data, resolving coeluting components and extracting clean spectral trees. Components are searched against mzCloud library or your proprietary libraries. When no library match exists, the mzLogic algorithm ranks candidate structures using spectral similarity and substructure evidence.
Key benefits
Increase unknown ID throughput and confidence |
Know your unknowns |
From spectra to structure |
Build, store, share and use 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 our widely used and trusted mass spectral library. |
From infusion or LC-MS, nominal or high resolution data, take high quality MSn data and helps deliver results; even with no library hit, fragmentation information and leading algorithms help provide you with actionable results. |
Explain your identifications through fragmentation or reaction pathways, with the ability to build and share proprietary libraries to use your knowledge. |
Included tools for advanced interpretation
Optional integrations
Ordering
Solve your small molecule identification challenges
Frequently asked questions
Mass Frontier software helps scientists interpret complex LC-MS and MSⁿ data to identify and structurally elucidate unknown small molecules. It uses advanced algorithms and curated fragmentation knowledge to enable confident structural insights, even when reference spectra are unavailable.
Mass Frontier software analyzes and visualizes fragmentation pathways so scientists can propose and validate molecular structures with confidence. It applies curated fragmentation rules from the HighChem Fragmentation Library to support accurate interpretation.
Fragment Ion Search, or FISh, identifies compounds by matching specific fragment ions to known or predicted fragmentation pathways. This makes it more efficient to resolve metabolites, biotransformations, and related compounds.
Mass Frontier software deconvolutes complex and overlapping LC-MS and MSⁿ spectra so each component can be analyzed individually. This reduces missed identifications and increases confidence in results.
Yes. Mass Frontier software lets users create, curate, and share custom MSⁿ spectral libraries, helping preserve expertise and help ensure consistent, reproducible analysis.
Resources
Webinar: 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.
For Research Use Only. Not for use in diagnostic procedures.