Chromatography Data System: Chromeleon Goes Mass Spectrometry
•Download as PPTX, PDF•
1 like•2,227 views
Chromeleon CDS software now supports mass spectrometry (MS) instrument control and data processing, allowing laboratories to integrate MS into their chromatography data system (CDS) workflow. Key features include native MS instrument drivers for remote control and monitoring, MS-specific data organization and visualization tools, a suite of MS data processing tools including extracted ion chromatogram creation and library searching, and reporting objects tailored for MS data. The integrated CDS approach provides advantages like single software validation, enhanced data security, and use of Chromeleon's compliance and data processing features for MS data.
![2
The world leader in serving science
Streamline Your Laboratory
Chromeleon CDS Seminar
[Enter location and date here]
Chromeleon Goes MS](https://image.slidesharecdn.com/chromeleongoesms-140404190252-phpapp01/85/Chromatography-Data-System-Chromeleon-Goes-Mass-Spectrometry-1-320.jpg)
Recommended
More Related Content
What's hot
What's hot (20)
Similar to Chromatography Data System: Chromeleon Goes Mass Spectrometry
Similar to Chromatography Data System: Chromeleon Goes Mass Spectrometry (20)
More from Chromatography & Mass Spectrometry Solutions
More from Chromatography & Mass Spectrometry Solutions (20)
Recently uploaded
Recently uploaded (20)
Chromatography Data System: Chromeleon Goes Mass Spectrometry
- 1. 2 The world leader in serving science Streamline Your Laboratory Chromeleon CDS Seminar [Enter location and date here] Chromeleon Goes MS
- 3. 4 Introduction • How can you include MS in your laboratory CDS? • Currently it’s on a workstation and there is no way to work remotely • Thermo Scientific™ Dionex™ Chromeleon™ 7.2 Chromatography Data System (CDS) software is the first CDS to support MS instrument control and data processing with all main front-end separation techniques (GC, LC, IC) in an enterprise environment
- 4. 5 MS is Fully Integrated within Chromeleon CDS • Extends Chromeleon CDS advantages to routine GC-MS users • Control and monitor MS remotely with native drivers • View, edit, and manipulate the running sequence • Central storage of data with full 21 CFR Part 11 compliance • Easily start analyses with eWorkflows™ • Full suite of data processing tools
- 5. 6 MS is Fully Integrated within Chromeleon CDS • Chromeleon 7.2 CDS provides: • MS-specific data organization at component level • Visualization of (large-volume) MS data • Channel-specific reporting of components • NIST format for MS Library searching, creation, and compound data import • Key benefits: • Only need to install, validate and learn one software package • Enhanced data security • Can use all compliance and processing features of Chromeleon CDS
- 7. 8 MS Data Visualization • Visualizing your MS data is a must, but how easy is it to see what you need to see? • New tools for MS data viewing: • Total Ion Chromatogram (TIC) • MS quantitation channel • Component and channel-centric data views • Mass spectral plots • Component traces • Quantitation and confirming ions
- 8. 9 Component and Channel Centric Data Viewing Filter box to quickly narrow list of components or channels All channels and components listed and multi-selectable Components are tagged with tool tips, indicating analysis results
- 9. 10 MS Data Views – TIC
- 10. 11 MS Data Views – MS Quantitation Channel Results for selected component Overlay of all Quantitation XICs
- 11. 12 MS Data Views – Mass Spectrum Plot Click on component name or peak and select mass spectra Peak apex spectrum Also show leading/ tailing spectra & library hits – stack or overlay Click on component name or peak and select mass spectra
- 12. 13 MS Data Views – Component Traces Click on component name or peak ...stacked or overlaidQuantitation and confirmation ions displayed...
- 13. 14 • Using SmartLink and Component Traces… Data Visualization – Multiple Components / Injections Injections in rows... ...components in columns...and pin injections / components Quantitation and confirmation ions View stacked......or overlaid Select SmartLink...
- 15. 16 MS Data Processing • With multiple traces and possibly hundreds of components, how can you quickly and easily process your MS data? • How can you rapidly and accurately setup your component table? • Existing data processing tools in Chromeleon CDS are now complimented by a suite of MS-specific tools for fast and efficient MS data processing, including: • Easy extracted ion chromatogram (XIC) creation • Additional MS-specific detection algorithms • Full processing control on a component-by-component basis • MS Library searching
- 16. 17 MS Data Processing • Apply all existing calibration modes and options to MS • Easy extracted ion chromatogram (XIC) creation • Additional MS-specific detection algorithms • Genesis, ICIS • Full processing control on a component-by-component basis • Additional MS-specific parameters in component table – quantitation and confirming ions, CAS numbers, molecular formulas, etc. • Import information from existing compound databases, NIST libraries, and raw data with component information in header • Library search • Ad-hoc and as part of data processing • For confirmation or identification • Use NIST and custom built libraries
- 17. 18 MS Data Processing – Extracted Ion Chromatograms • Manual extraction of XIC Right-click on Channels Right-click on Channel or MS Plot
- 18. 19 MS Data Processing – Extracted Ion Chromatograms • Graphical extraction Click below the axis...
- 19. 20 MS Data Processing – Extracted Ion Chromatograms • Graphical extraction ... and drag out a range New channel added to list and displayed
- 20. 21 Integrated NIST Library Search • Use NIST libraries for spectral library screening and ad-hoc library search Library screening results
- 21. 22 Import from Compound Databases and NIST Libraries • Quickly populate processing method component tables • Use library searches • NIST • User libraries • Use predefined compound data bases • Thermo Scientific™ TraceFinder™ software • Use Thermo Scientific™ Xcalibur™ .raw files with component info
- 23. 24 MS Data Reporting • Can be a very time-consuming activity! • Multiple components and traces make generic reporting tricky, if not impossible • How do you effectively report such large quantities of data? • Several new additions to Chromeleon CDS reporting tools • New MS based reporting objects • Mass Spectral Plot • Component Traces Plot • MS related report variables and tables • New tools for reporting of large amounts of multi-channel data • Consolidated Report Tables • Autorepeat Area Enhancements
- 24. 25 MS Data Reporting MS peaks often only appear in certain detection channels (filters) – how do you create a report for your peaks of interest?
- 25. 26 MS Data Reporting – Consolidated Report Tables Chromeleon CDS Consolidated Report Tables • Automatically report for the Channel with the highest response • Useful for reporting large quantities of MS data in a generic, compact table
- 26. 27 Summary
- 27. 28 Manage Your Data Centrally with One CDS!
- 28. 29 Summary • Enables existing Chromeleon CDS functioning for MS • Comprehensive MS control with native instrument drivers • Enterprise functionality with industry-leading 24/7 uptime • Tools for 21 CFR Part 11 / GxP compliance • Extends data processing to support typical MS quantitation workflows • Multiple dynamically linked Data Views and Component Traces • Support for multi-channel MS quantitation, reporting and library searches • Unrivalled spreadsheet-based reporting tools
- 29. 30 Summary – Bringing It All Together Chromeleon CDS has all the tools to help you process and report your MS data in the shortest time!
Editor's Notes
- As you may already have heard, the big news with release version 7.2 is that Chromeleon CDS now includes control, data processing and reporting for MS instruments.Also, I’d like to introduce our mascot Charlie Chromeleon. Charlie has been a big fan of Chromeleon for many years now!
- But why have we done this? MS is becoming more and more used for routine analysis with many of our customers wanting to use it in regulated environments. They have told us that their current MS software platform has limitations. They cannot work remotely, the data is usually stored locally making backup a tedious manual procedure, reporting can be limited meaning they have to use external spreadsheets, and regulatory compliance is difficult, if not impossible, to achieve. They wanted a solution to these problems.Now with Chromeleon 7.2 CDS, you can control MS instruments and process MS data in a single CDS in an enterprise environment.
- All the advantages of Chromeleon CDS are now available to MS users, bringing an established and widely-accepted CDS with many unique data processing and reporting features to what has traditionally been a workstation-based technique. Right now, Chromeleon CDS is particularly suited to routine GC-MS users doing quantitative analysis.It has native drivers allowing remote control and monitoring of the MSYou can view, edit and manipulate the running sequence, such as adding injections or reviewing and processing completed injections.It offers centralized network storage with full regulatory compliance, eWorkflows, and all the existing data processing tools that can now be used with your MS data.
- In order to support MS control, data processing and reporting, Chromeleon CDS had to be extended with several new elements. As many of you will know, MS experiments usually look at components rather than channels that are used for chromatographic analyses (like UV). There can be many components in each experiment perhaps in the hundreds. Also, each component can be detected with its own filter (which would be analogous to a channel) or using extracted ion chromatograms creating many different traces.Chromeleon 7.2 CDS now offers data organized at the component level with new tools for fast and easy visualization of these large amounts of data. Reporting has been enhanced to make it easy to report components based on their specific channel and NIST format library searching supports component identification and direct import of compound data, such as quantitation and confirmation ions, into the component table.The benefits of having MS in Chromeleon 7.2 CDS is that you only need to install, validate, and learn one software package to run your chromatography and MS analyses.You get better data security with centralized data storage and get compliance and ease of use with all of Chromeleon’s existing compliance and data processing tools.Let’s look at some of the new tools for MS data visualization,processing and reporting…
- Read the pointsLet’s look into these in more detail…
- In MS, there can be many traces (or channels in Chromeleon speak) and components for each analysis. In Chromeleon CDS these can be easily discovered in the navigation area and quickly filtered. All components are tagged showing the status of comparisons with quantitation and confirmation ions, with corresponding tool tips.
- You can view the Total Ion Chromatogram (or TIC) in the Chromatography Studio as a channel. It can also be displayed in the miniplots in the Console.If quantitation ion parameters are setup in the Processing Method, then the MS Quantitation channel will be available…
- In mass spectrometry, components are typically quantified using one or more specific masses or mass ranges. These settings are different for each component. Chromeleon CDS uses an intelligent MS Quantitation channel to automatically view and process all components based on their quantitation ions. The MS Quantitation channel allows easy visualization and quantitation of all components. Simply select the channel in the list to get an overlay view.
- The interactive Mass Spectral Plot provides fast access to your mass spectra. To easily show and compare spectra from selected peaks, at any time point in the chromatogram, with reference spectra, library matches or average spectra, simply select a component name or peak and the mass spectra will be displayed.
- Typical MS chromatograms contain many components, where each component can have several quantitation and confirmation ions. The MS Component Traces view provides a component-centric view of quantitation and confirmation ion data. Simply select a peak in the trace or a component from the list to show it’s component trace with both quantitation and confirmation ions displayed. You can choose the style of overlay for these ions.
- When the trace contains many components, reviewing the data, especially when comparing several injections, can be a time consuming challenge. The unique MS Components Trace view and SmartLink concept were developed to address this challenge. As you pin injections and/or components, they are automatically arranged in a grid pattern with injections in rows and components in columns. Each trace still displays the quantitation and confirmation ions in overlay format. This provides the analyst with all the information needed for fast, easy data evaluation, saving valuable review time.
- Read Bullet PointsLet’s look at a few of these in more detail…
- In Chromeleon CDS, the creation of extracted ion chromatograms is very simple. Either interactively select the masses or mass ranges in the Mass Spectral Plot or manually perform an extraction directly from your data. To manually extract a channel, right click on either the channel or the MS spectra plot to open the Extract MS Channel dialog box.
- Alternatively you can extract a channel interactively by clicking in the MS plot…
- … and you can then drag out a range. The new channel is immediately added to the list and displayed on screen. This temporary channel can then be saved, altered or discarded as required.
- You can perform library searches for confirmation and identification of components using any library in NIST format, including custom built libraries. The search results can also be displayed on screen and used in reports.
- Typical mass spectrometry analyses can cover hundreds of components, each with several quantitation and confirmation ions. Manually creating a component table with all this information can be very time consuming and error prone. With Chromeleon CDS you can quickly create component tables, complete with quantitation and confirmation ion information, by electronically importing information from any NIST-based compound database (including user-created libraries), saving huge amounts of time. You can also import from other compound databases such as Thermo Scientific™Tracefinder software or directly from Xcalibur data files that include component information.
- Read the bullet pointsLet’s look at consolidated report tables in a bit more detail…
- Here we can see the TIC in black and several filters overlaid. You can clearly see that different peaks appear in different filters but how do you create a compact report table to report all components with so many different channels?
- The solution is with Chromeleon’s new consolidated report tables. These allow you to report, for example, each component on the channel where it has the highest response. There are several other options for these tables but they are all aimed at simplifying the reporting of large amounts of MS data in generic reports.
- <click> So you can now manage all your data centrally with one CDS from workstation to global enterprise.
- Chromeleon 7.2 CDS now enables CDS functionality for MS. You get full control with native drivers, data security in an enterprise environment, and full regulatory compliance. Chromeleon 7.2 CDS adds Intelligent Functionality to support typical MS quantitation workflows with dynamic linking of data and views, component-centric viewing and multi-channel processing and advanced reporting tools.
- Read the slide!