Thermo Scientific Compound Discoverer Software. Integrated solutions. for small molecule research

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1 Thermo Scientific Compound Discoverer Software Integrated solutions for small molecule research

2 Compound Discoverer Software The complete small molecule identification and characterization solution Based on the industry-standard Thermo Scientific TM Proteome Discoverer TM software, Thermo Scientific TM Compound Discoverer TM software is a flexible solution that offers a full suite of powerful tools to address mass spectrometry-based (MS) small molecule differential analysis, identification, and pathway mapping. Compound Discoverer software is the only small molecule analysis solution able to make full use of the high-resolution accurate-mass (HRAM) data provided by powerful Thermo Scientific TM Orbitrap TM mass spectrometer systems.

3 Large Data Sets to Pathways No problem Customizable, fast, and powerful Compound Discoverer allows you to customize your workflows using a node-based processing design like Proteome Discoverer software, and has the capacity to handle HRAM data from hundreds of sample injections. Move from data to biological interpretation, with the confidence of powerful statistical tools to guide you to the compounds that matter. Customizable workflows give you complete control of your data processing. Simultaneously visualize the results obtained from hundreds of data files with complete control over grouping and color-coding. Review compounds and differential quantification in the context of biological pathways.

4 Find Real Differences Solve your most difficult research challenges Flexible visualization tools Whether you are performing metabolomics research or looking for new emerging environmental contaminants, Compound Discoverer software s powerful visualization tools enable you to quickly find real statistical differences the differences that matter between sample sets. A Quickly see trends in components across a study or identify the key components of interest between multiple sample groups using interactively linked displays. Move quickly from high-level PCA visualizations to individual components with a mouse click. Options for interactive visualization include: A. principal component analysis (PCA) scores, loading, and trend plots B. differential analysis volcano plots C. trend charts B C

5 Identify More Unknowns Powerful component identification Turn data into knowledge Determining the components of interest in a complex analysis is only a part of the problem. Compound identification remains one of the toughest challenges in many research applications. Compound Discoverer software provides many tools to aid in compound identification such as the unique, high-quality mzcloud online fragmentation library (mzcloud.org). Coupled with molecular weight or formula based searches of ChemSpider and other user-created databases, Compound Discoverer software gives you the power to turn unknowns into knowledge. Automatically identify sample components using the mzcloud curated HRAM MS n library without leaving Compound Discoverer software. Next, map and display detected metabolites to biological pathways.

6 Turn Spectra into Structures Maximum usability From spectra to insight Detecting the components of interest in a sample is only the beginning. Compound Discoverer software simplifies the next step determination of metabolite structure, impurities, degradants, and related components by automatically annotating relevant components. Transformation sites can be quickly located using color-coded MS 2 and MS n fragments. Automatic annotation of metabolite in human urine. Color-coding of transformation fragments show modification sites. Automatic re-annotation using putative structures confirms assignment of metabolites.

7 Finally See Everything Powerful review and multiple monitor support Decide with confidence using customizable views Accurate identification requires you to review many pieces of experimental information simultaneously. With customizable layouts and support for multiple monitors, you can stack and overlay many types of orthogonal data to give you more confidence in your results. 14 C Compound XIC Trace Radio-metric Trace Combining multiple analyses increases your confidence that all components of interest are found. Here, radiometric and HRAM mass spectrometry data, obtained from a metabolism study of 14 C labeled parent compound in pooled rat urine study, are combined. The compounds matching the 14 C pattern were detected and flagged by the Pattern Scoring node. Small Molecule Research More than metabolite ID Making real use of results Powerful data-processing tools can quickly create valuable results, but these results and their supporting information must also be shared. For this reason, Compound Discoverer software provides customized reporting to assure the results can be easily transferred to others that need it. Multiple output formats also allow you to transfer data to informatics software. Extensive graphics options allow creation of detailed structure identification reports. This structure identification report for the degradation products of Mofetil can be shared and transferred to informatics software.

8 Small Molecule Software Tools Solve big challenges in many applications Metabolomics By combining the tools necessary for the determination of components of interest in large complex biological datasets, Compound Discoverer software offers a unique solution for quickly finding and identifying important statistical differences between sample sets. Impurities and degradents Identification of impurities and degradation products in drugs and foods is a critical aspect of product safety testing. Compound Discoverer software s 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, present data processing challenges similar to those of related or unknown compound identification. Thus, Compound Discoverer software is also ideally applicable to the analysis of metabolic fate and unknown compound identification of food and environmental degradents and contaminants. Forensic toxicology Targeted screening applications can only confidently find what they are actually looking for. Compound Discoverer software enables forensic toxicology scientists to find unknown metabolites of drugs of abuse and structurally related designer drugs. This information can then be transferred back to screening applications to help you keep up with an ever-expanding array of new drugs and their metabolites. Required operating system Windows 7 SP1 64 bit Recommended computer specifications CPU: i GHz or equivalent Memory: 32 GB RAM HDD: 2 drives, 1 TB SSD and 1 TB HDD Pharma MetID The detection of related components in biological samples and the subsequent determination of their structures are key aspects of pharmaceutical research. Compound Discoverer software allows you to find, identify and flexibly report metabolites of interest. thermofisher.com/compounddiscoverer Thermo Fisher Scientific Inc. All rights reserved. ChemSpider is a trademark of Royal Society of Chemistry. mzcloud is a trademark of HighChem LLC. Windows is a registered trademark of Microsoft Corporation. All other trademarks are the property of Thermo Fisher Scientific and its subsidiaries. Specifications, terms and pricing are subject to change. Not all products are available in all countries. Please consult your local sales representative for details. BR63849-EN 0716S