Chromeleon 7.2 ACS New Orleans Thermo Fisher Scientific Larry G. West Meet New Charlie Chromeleon 2 Chromeleon Goes MS! • • • • Enterprise architecture Unparalleled ease-of-use Multi-vendor instrument control Comprehensive compliance tools • >30 years of MS experience • Leading-edge MS portfolio • Unparalleled MS application expertise First CDS integrating MS into routine and quantitative workflows 3 CHROMELEON 7.2 HIGHLIGHTS 4 EASE OF USE: OPERATIONAL SIMPLICITY™ 5 Chromeleon® 7 - Operational Simplicity™ • Operational Simplicity™ is the core design principle • Major design rules: • Minimize number of steps needed to perform any task • Make all steps easy to understand and easy to use • Minimize time needed to perform any task • Three major features using Operational Simplicity™: • Modern user interface • Peak detection and integration tools • eWorkflows 6 EASE OF USE: USER INTERFACE Easy to Use with Powerful Capabilities 7 Console - Easy Access to Data Navigation Pane Category Bars 8 Console - Easy Access to Data Integrated sequence editor MiniPlots™ 9 Console – Easy Access to Instruments via ePanels Immediate access to Audit Trail and Queue Provides access to all instruments on the network ePanels are auto-generated for each instrument. 10 Chromatography Studio - All Details of an Experiment Ribbon Navigation Pane Category Bars 11 DATA PROCESSING Dynamic Data Linking Cobra™ Detection Algorithm / SmartPeaks™ 12 Data Dynamic Linking and Updating - 1 Likely cause is this outlier point. To investigate, double click point and associated chromatogram is automatically displayed Calibration has failed specification 13 Data Dynamic Linking and Updating - 2 Integration is incorrect 14 Data Dynamic Linking and Updating - 3 Integration is corrected 15 Data Dynamic Linking and Updating - 4 Calibration point is recalculated 16 Data Dynamic Linking and Updating - 5 Calibration line fitting is recalculated Calibration now passes specification 17 Even More Interactivity in Chromeleon 7.2 • Current behaviour – clicking on different peaks brings up the associated calibration curve 18 Even More Interactivity in Chromeleon 7.2 • New Link Panes option shows curves for all peaks in view 19 EASE OF USE: SMART PEAKS 20 SmartPeaks – A Revolution in Ease of Use • There are many ways to integrate unresolved peaks Is this what we want? 21 Is this what we want? SmartPeaks™ Integration Assistant 1. Activate SmartPeaks Wizard 2. Select Area of Interest 22 3. Select the Integration You Want SmartPeaks™ Integration Assistant And Your Integration Is Done! 23 EASE OF USE: EWORKFLOWS™ The Ultimate in Operational Simplicity™ 24 eWorkflows • eWorkflows to boost lab productivity - typically 30-50% time savings • Applies to all laboratories, for example: • • • • QA/QC laboratories Method development laboratories Research & Development laboratories Walk-up instrument workflows • Built-in Templates for Key Pharma Applications • GPC • ICH Method Validation • Dissolution Testing • Content Uniformity Testing 25 eWorkflow for a Regulated USP/EP Method 3. Sequence is created and can be immediately run 1. Choose eWorkflow, Select Instrument, and Click “Launch” 26 2. Enter Number of Samples and Start Position eWorkflow for a Regulated USP/EP Method This eWorkflow also: • Processes all data • Calculates all results From Sample to Result in the Shortest Time Possible 27 EASE OF USE: DATA VISUALIZATION “A Picture Speaks a Thousand Words” 28 Interactive Charts • Visualize all your dynamically linked data in interactive charts Chart shows results of selected peak Selected injection is indicated in the chart 29 Data Mining Tools • Queries can be executed to find any injection, or group of injections. • Search fields include any sample criteria or any calculated result! Example: • Find all Standards • Injected on HPLC_System_13 • During the previous 6 months • Using Instrument Method TM122 • With a peak name containing Methyl 30 Data Mining Tools Search criteria are entered into a simple interface…. 31 Data Mining Tools Query results are immediately displayed as a Virtual Sequence 32 Data Mining Tools • Example: Samples injected over a 3 year period for a stability study • Samples can be located, in this case Lot Number is used • Once the data is located it can be compared as if it belongs to the same sequence: 33 Data Mining Tools • Using Excel-like functionality the report table can immediately indicate a Pass or Fail result: 34 Data Mining Tools • The data can also be viewed graphically in charts: Here the active ingredient is shown degrading over time 35 Data Mining Tools • The data can also be viewed graphically in charts: And the Relative Area of the impurity over the same time period 36 Example: Column Performance ● Charting column performance throughout a sequence, or multiple sequences over a period of time: 37 REPORTING TOOLS 38 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. 39 Spreadsheet Based Reporting Excel-like formulae can be included for custom calculations In this case the operator has configured a report to flag out of specification results. 40 INTELLIGENT RUN CONTROL 41 Intelligent Run Control • Chromeleon 7.2 automates injection decisions, based on previous results and chromatographic specifications • • • • 42 Improves analytical efficiency Improve or standardise product quality Reduces solvent & analyte use Reduces results review process Intelligent Run Control • Component Carry Over • Test Is area of Peak A < 5 mAU/min for a Blank Injection? • Pass Action continue • Fail Action add Blank injection to sequence, and inject • Compare against Reference Chromatogram • • • • 43 Action Ref Chrom – Default Channel = Subtracted Test Is Subtracted number of peaks < 1? Pass Action continue Fail Action abort Intelligent Run Control • Example of an Unconditional Action • Set the desired action and then set properties for that action 44 INSTRUMENT CONTROL 45 Instrument Control • Chromeleon 7 can control Thermo Scientific LC, GC and IC. • Chromeleon 7 can control 3rd Party LCs and GCs • Agilent 1100, 1120, 1200, 1220, 1260, 1290, G1888, 5890, 6850, 6890, 7890 • Waters Acquity, Alliance • Shimadzu LC and GC • Perkin Elmer 200 LC and Clarus/XL GC • Chromeleon 7.2 controls 370+ instruments. 46 NETWORKING CAPABILITIES: CHROMELEON ENTERPRISE ENVIRONMENT 47 Key Features for an Enterprise Environment • Networking capabilities • Central data storage • Choice of database • Acquiring data to a central data vault • Network failure protection • Multiple Instrument Control • Instruments from different vendors • AND Thermo Scientific MS • Centralized Administration • License management, license server • User management • Security • User management, access control • Electronic signatures 48 COMPLIANCE: CONTROLLED ACCESS 49 Compliance • Ensure Compliance in your laboratory using: • Comprehensive user management tools • Fully automated hardware and software qualification • Integrated System Suitability Tests (SST) • Audit Trails (instrument & data) to trace all actions done in the software • History views of objects to track changes and easily revert to prior versions • Integrated Electronic Signatures for 21 CFR Part 11b compliance 50 COMPATIBILITY 51 Compatibility with 3rd Party Software • Chromeleon 7 will be able to interface with any: • • • • LIMS SDMS ELN Or 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 LIMS • Chromeleon Driver Development Kit (DDK) • Allows partners to implement drivers for Chromeleon 52 MASS SPECTROMETRY 53 MS Control Fully Integrated With Chromeleon Use MS like any other instrument • Start analysis with eWorkflows • Watch instrument status • Watch the sequence running Work with MS remotely • Create and modify instrument methods • Start sequences remotely • Work with data stored in a central Data Vault 54 Data Visualization - MS Spectral Plot • Implementation supports fundamental visualization functionality for CDS on a per-sample basis • Single/multi-component spectra • Rapid display of ad-hoc EIC • Rapid modification of EIC 55 Data Visualization - MS Spectral Plot • Manual extraction of EIC with smoothing parameters 56 Review Multiple Components and Injections • New Component View for viewing large quantity of data at a glance Component Name in columns Injection Name in rows 58 Quantitation and Confirmation Ions below each other Review Extracted Ion Chromatograms • Navigate through XICs with the MS Quantitation View Overlay of all XICs Results for selected component 59 Integrated NIST Library Search • Use NIST libraries for spectral library screening and ad-hoc library search Library screening results 60 Import from Compound Database and NIST • Quickly populate processing method using library search 61 SUMMARY 62 Summary • Chromeleon 7.2 offers: • Client/server architecture • Operation of LC, IC, GC AND MS • Multi-vendor instrument control • Full network scalability (LAN/WAN) • Industry-leading network failure protection • Full regulatory compliance • Fast, comprehensive qualification tools • 3rd party software compatibility 63 Thank you for your attention! 64