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weMeasureIt DCS SimDis

2.3.3

New Features and Instructions for Use

New Features: WMI SimDis DCS supports ASTM D2887, ASTM D2887-EX and ASTM D6352 for single channel analysis e.g. FID data and in addition allows boiling point distribution calculations for a second channel such an SCD or NCD. WMI SimDis DCS allows the user to: Easily set SimDis parameters such as Start Elute and End Elute if desired Apply various Baseline Methods to correctly zero the sample signal Calculate a Response Factor for a signal from an external standard reference sample Customize Cut Point Reports for user specified cut points

WMI SimDis DCS 2.3.2

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2 Notes on Chemstation
WMI SIMDIS uses the reports generated from your Chemstation to perform calculations needed to calibrate the retention time axis to a boiling point axis. The following configuration changes need to be made to your HP Chemstation output options. From the Chemstation Report Menu select Specify Report and toggle the items shown in the figure below. This creates the files needed by WMI SIMDIS to operate correctly.

The Chemstation is now configured to generate the reports required by the WMI SIMDIS program.

WMI SimDis DCS 2.3.2

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3 Installation To install the software unzip the file: WMISimDis.2.3.2.Setup.exe.zip Run WMISimDis.2.3.2.Setup.exe and follow the instructions to install the software. Once installed the software will open and display a startup screen and a license page shown in Figure 3. Figure 3 SimDis License Pane

The serial number is machine specific and is required to generate the unlock code which licenses the software. E-mail the Serial Number to your WMI/Agilent Representative and they will provide the unlock code. Once licensed the license pane will look like Figure 4. Figure 4 Licensed SimDis

WMI SimDis DCS 2.3.2

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4 Running an Analysis In order to perform a SimDis analysis some set up conditions are required. All the SimDis methods require a Calibration sample and an optional Blank sample and for multi channel SimDis an External Reference sample to calculate a response factor for quantitation of the channels analysis yield. In the Setup Pane, the Overview tab shows the current Calibration, Blank and Reference samples which are used for all sample analyses. Figure 5 shows the initial conditions for the first run of the software. Figure 5 Setup Overview Initial View

WMI SimDis DCS 2.3.2

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5 Setup Calibration and Blank The first step in the Simdis analysis is to select the Calibration file used to convert retention time to boiling point and verify the peak assignments and identify the Blank sample to be used for baseline subtraction if used. Figures 6 and 7 show the selection panes for these samples. Figure 6 Select Calibration

Figure 7

Select Blank

WMI SimDis DCS 2.3.2

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6 Setup QC Reference A new QC Ref tab will appear under the Setup Tab of the SimDis program. This Tab allows the user to select and load the QC reference sample which will be used to calculate the Response Factor used for subsequent sample analyses. (Figure 8) Figure 8. QC Selection Tab

The QC Reference Pane/RF from Sample tab uses the default value of 100% as the sample amount for each signal channel. The user selects the channel and enters the concentration of each element and selects the units for the concentration value. As shown in Figure 9. Figure 9 QC Reference Pane/RF from Sample

WMI SimDis DCS 2.3.2

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The completed Setup configuration is displayed in the Overview Tab as shown in Figure 10.

Figure 10

Setup Overview After Selection of Files

The last step in the setup is the correct treatment of the reference sample to eliminate any solvent or baseline artifacts and optimize the SimDis analysis conditions which will become the default parameters for subsequent analysis. This is accomplished by selecting the Reference Sample and adjusting parameters in the SimDis pane. (Figure 11) Figure 11 SimDis Pane to adjust Reference SimDis Parameters

WMI SimDis DCS 2.3.2

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8 Note the presence of the large solvent peak and the baseline shift at the end of run. We first toggle the display to retention time by clicking the thermometer icon in the toolbar of the graphic display. Now we can correct the solvent peak using the Solvent Mask option in the left panel of options. Selecting the Mask Start box and clicking the graph at the point to start the automatically enters the start time in the entry box. Similarly selecting the Mask End box and clicking the graph enters the mask end time in the entry box. A number of options exist for treating the Solvent Mask method by clicking the drop down menu. Figure 12 shows the result of using an interpolated mask value to eliminate the solvent peak. Figure 12 Use of the Solvent Mask Method

We are now ready to use the Blank for baseline subtraction. The icons at the top of the graphic plot allow the user to see the raw sample, blank and the effect of the method applied to the signal as an overlay of plots. The icons are toggles and a description of the icons action will appear when the cursor is over the icon.

WMI SimDis DCS 2.3.2

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9 Figure 13 shows the effect of a Subtract Blank zeroing method with an offset of 3.213 units. This offset can be easily changed by selecting the Blank Offset box, and clicking in the plot area at the sample baseline point you want to zero. Figure 13 Use of Blank Subtraction to Zero the Sample

In this sample the baseline drifts above zero after 12 minutes and is not properly corrected by the blank subtraction method. We can adjust the Start and End Elute time of the sample adjusting the Elution time parameters. Click the Elute icon to show the current SE and EE points graphically. In the Elution Time panel, uncheck the Automatic check box select the End Time box and click on the plot at approximately 10 min. This sets the end time for the calculation and insures that end of run baseline artifacts will not be treated as sample elution.

WMI SimDis DCS 2.3.2

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10 Figure 14 Setting Start and End Elute Values

Clicking the BP icon will display the values of IBP and FBP for the current parameters of the analysis. (Figure 15) Figure 15 Effect of SE and EE on IBP and FBP

Save this as the Default sample by clicking the Use this Sample as Default Button. Clicking OK will save these analysis parameters and apply them to all new SimDis analyses.

WMI SimDis DCS 2.3.2

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11 Analysis of the Second Channel The following example shows how to analyze a sample that has a second data channel. In this example the instrument was configured with an FID and SCD detector. Figure 16. Browse view of Multi-Channel Signal

In this sample we first look at the Carbon Channel. (Figure 17) Figure 17 Carbon Channel from FID/SCD Instrument

WMI SimDis DCS 2.3.2

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12 To properly assess this sample we set the Zeroing method to none and display the Blank. Looking at the data, the Blank correctly follows the sample and if we use the Subtract Blank method we will get a proper signal for SimDis analysis. (Figure 18) Figure 18 Carbon Channel Blank Subtracted

The chromatogram now shows the region containing sample response as a positive value, and all regions not containing sample response are zero. The analysis is now suitable for SimDis calculations. Now we can examine the Sulfur channel, by selecting from the Channel drop down menu the next signal. The channel labels for the fromt and back detectors are assigned by Chemstation when the instrument is configured; and unless defined by the user will be shown as default as the channel label. Selecting the second default channel (in this case the Sulfur SCD signal) we see the following in Figure 19.

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13 Figure 19 SCD Channel

The signal baseline noise is a little high in the front end so we use the Blank Offset to correct this and get the following signal. Figure 20 Blank Offset Applied

This offset value eliminates noise artifacts in the front of the chromatogram, and correctly identify the Sulfur distribution in the sample.

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We can look at the Report pane for the detailed results. Figure 21 Reoprt Pane

Figure 22 shows the Engineering Chart which is a Graphical and Tabular report for the analysis. Figure 22 Engineering Chart

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Figure 22 shows an Engineering Report which is a text report of the results listed in 5% Off Yield. This report is useful for transmitting the results to process optimization data bases or spreadsheet applications. Figure 22 Engineering Report

Many other report options exist as shown in the Report tab of Figure 21. Clicking the report label in the Report Selection list will display the report or for the Custom Cut Point report the entry table for the user chosen cut points.

WMI SimDis DCS 2.3.2

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