3 First CDS integrating MS into routine and quantitative workflows Chromeleon Goes MS!Enterprise architectureUnparalleled ease-of-useMulti-vendor instrument controlComprehensive compliance tools>30 years of MS experienceLeading-edge MS portfolioUnparalleled MS application expertiseFirst CDS integrating MS into routine and quantitative workflows
6 Chromeleon® 7 - Operational Simplicity™ Operational Simplicity™ is the core design principleMajor design rules:Minimize number of steps needed to perform any taskMake all steps easy to understand and easy to useMinimize time needed to perform any taskThree major features using Operational Simplicity™:Modern user interfacePeak detection and integration toolseWorkflows6
7 Ease of use: User Interface Easy to Use with Powerful Capabilities
8 Console - Easy Access to Data Navigation PaneCategory Bars8
9 Console - Easy Access to Data Integrated sequence editorMiniPlots™9
10 Console – Easy Access to Instruments via ePanels Immediate access to Audit Trail and QueueProvides access to all instruments on the networkChromeleon comes with a set of virtual control panels, but these can be customized to suit different instruments, such as this Agilent 6890 GC control panel, which is set up to look and work like the front panel of the GC itself.ePanels are auto-generated for each instrument.
11 Chromatography Studio - All Details of an Experiment RibbonNavigation PaneCategory Bars11
12 Data Processing Dynamic Data Linking Cobra™ Detection Algorithm / SmartPeaks™
13 Data Dynamic Linking and Updating - 1 Likely cause is this outlier point.To investigate, double click pointand associated chromatogramis automatically displayedCalibration has failed specification
14 Data Dynamic Linking and Updating - 2 Integration is incorrect
15 Data Dynamic Linking and Updating - 3 Integration is corrected
16 Data Dynamic Linking and Updating - 4 Calibration point is recalculated
17 Data Dynamic Linking and Updating - 5 Calibration line fitting is recalculatedCalibration now passes specification
18 Even More Interactivity in Chromeleon 7.2 Current behaviour – clicking on different peaks brings up the associated calibration curve
19 Even More Interactivity in Chromeleon 7.2 New Link Panes option shows curves for all peaks in view
21 SmartPeaks – A Revolution in Ease of Use There are many ways to integrate unresolved peaksIs this what we want?Is this what we want?
22 SmartPeaks™ Integration Assistant 1. Activate SmartPeaks Wizard2. Select Area of Interest3. Select the Integration You Want22
23 SmartPeaks™ Integration Assistant And Your Integration Is Done!23
24 Ease of use: eWorkflows™ The Ultimate in Operational Simplicity™
25 eWorkflowseWorkflows to boost lab productivity - typically 30-50% time savingsApplies to all laboratories, for example:QA/QC laboratoriesMethod development laboratoriesResearch & Development laboratoriesWalk-up instrument workflowsBuilt-in Templates for Key Pharma ApplicationsGPCICH Method ValidationDissolution TestingContent Uniformity Testing25
26 eWorkflow for a Regulated USP/EP Method 3. Sequence is created and can be immediately run1. Choose eWorkflow, Select Instrument, and Click “Launch”2. Enter Number ofSamples and Start Position26
27 eWorkflow for a Regulated USP/EP Method This eWorkflow also:Processes all dataCalculates all resultsFrom Sample to Result in the Shortest Time Possible27
28 Ease of use: Data Visualization “A Picture Speaks a Thousand Words”
29 Chart shows results of selected peak Interactive ChartsVisualize all your dynamically linked data in interactive chartsChart shows results of selected peakSelected injection is indicated in the chart
30 Data Mining ToolsQueries can be executed to find any injection, or group of injections.Search fields include any sample criteria or any calculated result!Example:Find all StandardsInjected on HPLC_System_13During the previous 6 monthsUsing Instrument Method TM122With a peak name containing Methyl
31 Data Mining ToolsSearch criteria are entered into a simple interface….
32 Query results are immediately displayed as a Virtual Sequence Data Mining ToolsQuery results are immediately displayed as a Virtual Sequence
33 Data Mining ToolsExample: Samples injected over a 3 year period for a stability studySamples can be located, in this case Lot Number is usedOnce the data is located it can be compared as if it belongs to the same sequence:
34 Data Mining ToolsUsing Excel-like functionality the report table can immediately indicate a Pass or Fail result:
35 Here the active ingredient is shown degrading over time Data Mining ToolsThe data can also be viewed graphically in charts:Here the active ingredient is shown degrading over time
36 And the Relative Area of the impurity over the same time period Data Mining ToolsThe data can also be viewed graphically in charts:And the Relative Area of the impurity over the same time period
37 Example: Column Performance Charting column performance throughout a sequence, or multiple sequences over a period of time:
39 Spreadsheet Based Reporting The Excel-like report environment is both familiar and intuitive.If Excel is used for additional calculations they can be included in Chromeleon.No data transcription or export to Excel is required.Results are generated instantly.
40 Spreadsheet Based Reporting Excel-like formulae can be included for custom calculationsIn this case the operator has configured a report to flag out of specification results.
42 Intelligent Run Control Chromeleon 7.2 automates injection decisions, based on previous results and chromatographic specificationsImproves analytical efficiencyImprove or standardise product qualityReduces solvent & analyte useReduces results review process
43 Intelligent Run Control Component Carry OverTest Is area of Peak A < 5 mAU/min for a Blank Injection?Pass Action continueFail Action add Blank injection to sequence, and injectCompare against Reference ChromatogramAction Ref Chrom – Default Channel = SubtractedTest Is Subtracted number of peaks < 1?Fail Action abort
44 Intelligent Run Control Example of an Unconditional ActionSet the desired action and then set properties for that action
48 Key Features for an Enterprise Environment Networking capabilitiesCentral data storageChoice of databaseAcquiring data to a central data vaultNetwork failure protectionMultiple Instrument ControlInstruments from different vendorsAND Thermo Scientific MSCentralized AdministrationLicense management, license serverUser managementSecurityUser management, access controlElectronic signatures
50 Compliance Ensure Compliance in your laboratory using: Comprehensive user management toolsFully automated hardware and software qualificationIntegrated System Suitability Tests (SST)Audit Trails (instrument & data) to trace all actions done in the softwareHistory views of objects to track changes and easily revert to prior versionsIntegrated Electronic Signatures for 21 CFR Part 11b compliance
52 Compatibility with 3rd Party Software Chromeleon 7 will be able to interface with any:LIMSSDMSELNOr any other 3rd Party Software package!The Chromeleon Software Development Kit (SDK) provides a set of development tools that allows users to create special applications which require direct access to Chromeleon data.An example is creating an interface to a LIMS platform to automatically process worklists in Chromeleon and for the final result to be posted back into the LIMSChromeleon Driver Development Kit (DDK)Allows partners to implement drivers for Chromeleon
54 MS Control Fully Integrated With Chromeleon Use MS like any other instrumentStart analysis with eWorkflowsWatch instrument statusWatch the sequence runningWork with MS remotelyCreate and modify instrument methodsStart sequences remotelyWork with data stored in a central Data Vault
55 Data Visualization - MS Spectral Plot Implementation supports fundamental visualization functionality for CDS on a per-sample basisSingle/multi-component spectraRapid display of ad-hoc EICRapid modification of EIC
56 Data Visualization - MS Spectral Plot Manual extraction of EIC with smoothing parameters
57 Data Visualization - MS Spectral Plot Zero mass offset to help quickly ascertain adduct losses and gainsInteractivity with offset line to view all sections of the spectra rapidlyMirror comparison of spectra to quickly identify differences within a peak…… or across different injections
58 Review Multiple Components and Injections New Component View for viewing large quantity of data at a glanceComponent Name in columnsQuantitation and Confirmation Ions below each otherInjection Name in rows
59 Review Extracted Ion Chromatograms Navigate through XICs with the MS Quantitation ViewOverlay of all XICsResults for selected component
60 Integrated NIST Library Search Use NIST libraries for spectral library screening and ad-hoc library searchLibrary screening results
61 Import from Compound Database and NIST Quickly populate processing method using library search
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