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Data Analysis and Integration

Data Analysis and Integration. In This Section, We Will Discuss:. Loading signal files. Signal manipulation. Graphics tool bar. Overlaying signals. Annotating signals. Integration basics. Integration table and timed events. Integration parameters. Peak separation codes. Autointegration.

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Data Analysis and Integration

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  1. Data Analysis and Integration

  2. In This Section, We Will Discuss: • Loading signal files. • Signal manipulation. • Graphics tool bar. • Overlaying signals. • Annotating signals. • Integration basics. • Integration table and timed events. • Integration parameters. • Peak separation codes. • Autointegration.

  3. Data Analysis Instrument Setup Acquisition Integration Setup Calibration Setup Report Type Setup

  4. Preferences – Signal Options Toolbar icon for Preferences.

  5. Loading Signal Files Load Signal File with Overlay. Load Signal File.

  6. Load Signals Using the Navigation Table Turn on/off Navigation Table. Right click mouse anywhere on row to activate menu. Walk or auto-step through data files. Click on + or – to activate/deactivate signal details. Grouping can be customized.

  7. Signal File Information

  8. Overlay Signal Files Display Overlay of Signals. Display Separate Signals.

  9. Overlay Signal Files

  10. Overlay Signal Files

  11. Overlay Signal Files

  12. Subtract Blank, Import, or Export Files

  13. Load, Save, Copy and Delete Load or Save Method.

  14. Print Options Specify Report. Print Preview. Identify Peaks, Calculate Results, Print Report.

  15. Signal Graphics View Icon shortcuts for Graphics Options.

  16. Signal Manipulation Keys 3D Signal Overlay. Reset Alignment. Mirror Signals. Align Absorbance axis. Subtract Signals. Align Time axis. Integrate. Time Ref. Point. Move time Ref point. Delete time Ref point. Delete Object. Display Overlay of Signals. Display Separate Signals. Display each full scale. Display each same scale.

  17. New Annotation

  18. Annotation Options

  19. Annotation Options - Example

  20. Annotation Options

  21. Annotation Options

  22. Annotation Options

  23. Annotation Options

  24. Signal Options

  25. Integration

  26. The Anatomy of Integration 1) Defines the initial baseline. 2) Continuously tracks and updates the baseline. 3) Identifies the start time for a peak and marks this point with a vertical tick mark. 4) Finds the apex of each peak, creates a parabolic fit for the peak top, and stores the retention time. 5) Identifies the end time for the peak, and marks this point with a vertical tick mark. 6) Constructs a baseline. 7) Calculates the area, height, and peak width for each peak.

  27. When a Signal is Loaded, Integration May Occur Automatically • Integrate by: • Selecting Integrate after load. • Selecting Integrate orAuto Integratefrom the menu. • Selecting the Integration or Auto Integration Tool. • Running a method where the Run • Time Checklist includes Data Analysis.

  28. Set Up Integration Loads Integration Events. Or Set up integration for your method in the Data Analysis mode using a representative chromatogram.

  29. The Integration Table

  30. 0.05 0.1 Peak Width – Controls the ability of the integrator to distinguishpeaks from baseline noise. In general, increasing the peak width will result in broader peaks. Initial Settings – Primary Events Area reject - All peaks whose areas are below this value will not be reported. Height reject - All peaks whose heights are below this value willnot be reported. Slope sensitivity – Decreasing slope sensitivity will result in detecting smaller and broader peaks. Shoulder Detection Mode – Shoulders detected using the second derivative of peak.

  31. Initial Settings – For All Signals Some Events in this table are dependenton other events in this table. Tangent Skim Mode – Only applies whenconditions for the following settings are met: Tail Peak Skim Height Ratio, or Front Peak Skim Height Ratio, and Skim Valley Ratio. Peak To Valley Ratio Baseline Correction must be Advanced.

  32. Tangent Skim Mode • Tangent Skim Modes: • New Exponential. • Exponential. • Straight. • Standard. The Tail Peak Skim Height Ratio and Skim Valley Ratio will be used to determine whether a tangent skim will be applied to calculate the area of a child peak on the trailing edge of a parent peak.

  33. Tangent Skim

  34. Tail Peak Skim Height Ratio Setting the value to zero disables tangent skimming.

  35. Tail Peak Skim Height Ratio Tangent Skimmed. No Tangent Skimming. Tail Peak Skim Height Ratio = 0 Skim Valley Ratio = 20 Tail Peak Skim Height Ratio = 3 Skim Valley Ratio = 20

  36. Hp Hc  Set Front Skim Height Ratio. Hc  Set Valley Height Ratio. Hv Front Peak Skim Height Ratio Very similar to Tail Peak Skimming. 449.7947 New Exponential Area = 209.3318

  37. Integrator tries to improvethe start and end pointsof a peak, re-establish thebaseline for a cluster of peaks and removebaseline penetrations.Uses Peak to ValleyRatio. Advanced Baseline Advanced Baseline tracks the curvature of baselines better.

  38. Peak to Valley Ratio LOWER than User Setting Peak to Valley Ratio HIGHER than User Setting H1>=H2 PtoVRatio = H2 / Hv H2>H1 PtoVRatio = H1 / Hv Advanced Baseline Peak to Valley Ratio

  39. Timed Events Or • Use drop box (or tool bar) to select desired event. • Click on chromatogram at the desired time or use the insert timed event tool. • Use the delete timed events tool to remove an event.

  40. Timed Events: Area Sum On/Off

  41. Timed Events: Baseline All Valleys On/Off

  42. Baseline Back. Baseline Hold. Timed Events: Baseline Back and Hold On/Off

  43. Integrator Off/On. Negative Peak On/Off. Timed Events: Integrator and Negative Peak On/Off

  44. Adding Timed Events to the Method

  45. Adding Timed Events to the Method

  46. Integration Results

  47. Integration Good. Bad.

  48. Anatomy of an Integrated Peak Cardinal points are the points chosen by the integrator to define and quantify a peak. Baseline points, valley points, peak apex, and points of inflection are designated cardinal points and saved. Each cardinal point has a horizontal coordinate of elapsed time, a vertical coordinate of height from the baseline, and other parameters the integrator uses to calculate the peak areas.

  49. Peak Separation Codes • In the reports, each peak is assigned a two letter code that describes how the signal baseline was drawn. This is listed in the column with the heading Type. The first letter describes the baseline at the start of the peak and the second letter describes the baseline at the end of the peak. • B The peak started or stopped on the baseline. • V The peak started or stopped with a valley drop-line. • P The peak started or stopped while the baseline was penetrated. • H The peak started or stopped on a forced horizontal baseline. • F The peak started or stopped on a forced point. • M The peak was manually integrated. • U The peak was unassigned.

  50. Peak Separation Codes These codes appear as a third character. • D The peak was distorted. • A The integration was aborted. • U An under-range condition occurred. • O An over-range condition occurred.

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