Catalog excerpts
Compounding insights Thermo Scientific Compound Discoverer Software
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Integrated, complete, toolset solves small-molecule analysis challenges Thermo Scientific™ Orbitrap™ mass spectrometers produce information-rich data. The challenge for small-molecule analysis is to efficiently extract high-confidence understanding from this comprehensive data, without need for an expert user. Thermo Scientific™ Compound Discoverer™ software solves this challenge. With a comprehensive, integrated set of libraries, databases, and statistical analysis tools linked in customizable workflows, the software streamlines unknown identification, determination of real differences...
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Know more unknowns • Identify compounds using MS/MS libraries • Determine elemental composition using high-resolution full MS isotopes and MS/MS data • Search online chemical databases Go from spectra to structure • Perform spectral library and similarity searches to identify compounds • Search chemical databases for putative cHIldldHles • Annotate spectra with predicted fragmentation, HI lt:M ihIichIIv Find real differences • Perform statistics and differential analysis using t-tests, ANOVA, PCA, PLS-DA, volcano plots, box-and-whisker plots, and more • View trend charts to visualize peak...
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Supports a breadth of applications Impurities and degradants Identification of impurities and degradation products in drugs and foods is a critical aspect of product safety testing. Compound Discoverer software tools and customizable approaches enable confident detection of related components in complex samples. Environmental and food safety Food and environmental fate studies, and the analysis of contaminants in soil and water, often require identification of unknown compounds. Compound Discoverer software is ideally applicable to the analysis of metabolic fate and unknown compound...
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Speed, simplicity, and flexibility match your requirements Easily customizable workflows Interactively linked results Compound Discoverer software empowers data processing with its customizable workflows. Drag and drop workflow nodes from an extensive list of processing tools into workflow trees that specify your desired data flows. Save your workflow as a template or pick from many pre-made templates to simplify setup. Compound Discoverer software makes it easy to visualize results in a meaningful way. Customizable data visualization allows you to review only the data you choose....
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Share results with tailored reporting Powerful data-processing tools quickly create valuable results, but these results and supporting information must also be shared. Compound Discoverer software provides customizable reporting so results can be easily transferred to others that need them. Multiple output formats also allow you to transfer data to informatics software. Mofetil Degradation Analysis Tailored reporting helps you make real use of results.
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Know more unknowns Unknown identification is one of the toughest challenges in many small-molecule analyses. By integrating multiple tools for gathering identification information, Compound Discoverer software enables you to identify more of your unknowns. Automatically identify components Automatically identify more unknowns faster with spectral library searching against both the online mzCloud™ spectral library and in-house Thermo Scientific™ mzVault™ spectral libraries without leaving the Compound Discoverer software environment. Fragmentation spectral library searches can provide...
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Rank order putative results Database searches alone only produce putative candidates for identification. With the new mzLogic algorithm, you can use the extensive fragmentation spectral information in mzCloud to rank order putative database results. Combining mzCloud similarity searching with structure similarity matching provides improved candidate ranking. Comprehensive mzCloud advanced mass spectral library mzCloud is the world’s most extensively curated mass spectral fragmentation library. Beyond generating matches for identification, integrated batch searching of mzCloud can also...
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Turn data into knowledge A 12 Compound Discover software supplies a suite of tools—KEGG and BioCyc, and Metabolika biological pathway databases, advanced statistics, hypothesis testing, and flexible visualization of complex data—that take you far beyond compound detection, enabling you to understand complex systems. These tools build on the certainty provided by the identification and structural elucidation capabilities of Compound Discoverer software, because confidence in pathway analysis is dependent on the confidence in underlying identifications. Find and visualize real differences...
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Streamline stable isotope labeling flux analysis Stable isotope labeling experiments (qualitative flux analysis) are fundamental to understanding metabolic pathways and fluxes. Compound Discoverer software makes full use of HR Orbitrap mass spectrometer data to offer advanced, streamlined untargeted workflows for stable isotope labeling. Using an unlabeled reference sample, Compound Discoverer software automatically detects all compounds, determines their elemental composition, and identifies their labeled counterparts in labeled samples. Any isotopic label can be used and the label is the...
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System requirements Try before you buy: Compound Discoverer software Whether you are a new user or upgrading, try the latest version of Compound Discoverer software to experience the only software that fully utilizes data generated by HRAM Thermo Scientific Orbitrap mass spectrometers at thermofisher.com/compounddiscovererfreetrial mzVault updates Compound Discoverer software ships with the latest revision of the mzVault spectral library. Approximately every 6 months, Thermo Fisher Scientific provides an updated local mzCloud library as an mzVault database file, which you can access at...
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