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Improving Small Molecule Characterization

Team TFS
Team TFS
img_0788So many exciting announcements this week at ASMS 2018! One of the new systems featured this week is the Thermo Scientific Orbitrap ID-X Tribrid Mass Spectrometer. This instrument combines the best of Thermo Fisher's leading quadrupole, Orbitrap and linear ion trap mass analyzer technologies, enabling users to acquire data with less experimental setup and interpretation expertise. The instruments support intelligent data acquisition, enhancing scientists' interpretation of an unknown compound's mass spectra. This system can help reduce laboratory bottlenecks that limit the characterization, elucidation and identification of small molecules across pharma/biopharma, metabolomics and food safety applications.

Designed as a complete solution from data acquisition to data analysis, the Orbitrap ID-X Tribrid Mass Spectrometry system offers the following benefits:

  • Proven and trusted Tribrid architecture combined with fit-for-purpose user interface designed to efficiently acquire high-quality data using ready-to-use experimental parameters

  • AcquireX, a fully automated acquisition workflow allowing for comprehensive sample interrogation capturing critical data

  • MSn library-generating tool allows users to create their own spectral library for subsequent data analysis

  • m/z Logic, an automated MSn data processing routine designed for improved coverage with increased confidence

The seamless combination of the Orbitrap ID-X Tribrid Mass Spectrometer with software acquisition and analysis solutions, including Thermo Scientific Mass Frontier 8.0 spectral interpretation software and Thermo Scientific Compound Discover 3.0, facilitates the characterization of small molecules, the elucidation of their structures, the identification of metabolites and the detection of extractables/leachables by users with a range of experience and expertise. To learn more, visit

Scientists working in metabolomics, pharmaceuticals, food safety, and environmental and forensic science can now use a fully integrated software toolkit to transform complex, unknown mass spectra generated from small molecule analysis into actionable data. Introduced this week at ASMS 2018, the new Thermo Scientific Compound Discoverer 3.0 software is ideal for detecting pharmaceutical and food impurities, environmental contaminants, novel metabolites that could improve disease diagnosis and for screening of controlled substances and related designer drugs. It includes a comprehensive, integrated set of libraries, databases and statistical analysis tools that enable the complete characterization of small molecules using mass spectrometry.

Scientists performing small molecule analysis with the Compound Discoverer 3.0 software can benefit from:

  • A fully integrated, untargeted stable isotope flux workflow and customizable pathway tool

  • Identification of unknowns through the use of MS/MS libraries and online chemical databases

  • Elucidating structures by annotating spectra peaks, designed to enable the quick visualization and interpretation of complex data

  • Customizable workflows designed to reduce processing time, transforming mass spectral data into results with great speed

  • Finding real differences in data through built-in, user-friendly statistical chart visualization and heatmap tools

  • Tailored reporting that facilitates the sharing of data across multiple formats, or its transfer to other informatics solutions, that can save time and help maximize data potential

To learn more, visit