How to use the Multifile Peak Compare wizard


Introduction

This section describes how to use the Multifile Peak Compare wizard to make comparisons between different results, for example, by comparing area, retention etc. The difference can be presented graphically or in a spreadsheet.


Step 1: How to select the Operation

The table below describes how to select the operation:

Step

Action

1

In the Evaluation module,

  • choose File:Multifile Peak Compare:Start Wizard

or

  • click the Multifile Peak Compare toolbar icon:

Result: The Multifile Peak Compare wizard entry dialog box is displayed.

2

Click the Next button to display the Operation dialog box.

3

Select

  • one of the available operations (see descriptions of the operations below this table)

  • a retention unit.

If you select Batch quantitate:

  • Select a quantitation table in the Select quantitation table field.

If you select Batch Mw determination:

  • Select a molecular size table in the Select mol. size table field.

Click the Next button to proceed to the Data Selection dialog box.


The Operation dialog box

The illustration below displays the Operation dialog box:


The operation options

The table below is a brief description of the operation options:

Operation

Description

Compare peak data

This option is used to compare different results.

Compare scouting runs

This option is used to compare the results from scouting runs. The scouting variables can be displayed.

Media life time study

This option features different default values than the Compare peak data option, specially selected to measure changes in the column media.

Batch quantitate

This option is used to run several quantitations. This is an alternative to Quantitate:Calculate Amount and Conc. which is used to quantitate single results. A quantitation table must be created before this option can be used.

This option is available only if the Analysis module has been installed.

Batch Mw determination

This option is used to batch run molecular size calculations. This is an alternative to Mol. Size:Calculate Mol.Size, which is used for single calculations. A molecular size table must be created before this option can be used.

This option is available only if the Analysis module has been installed.


The Data Selection dialog box

The illustration below shows the Data Selection dialog box.


Step 2: How to select data to compare

The table below describes how to select data to compare:

Step

Action

1

  • Use the drop-down lists and Browse buttons in the Chromatogram selection field to specify the result files, chromatograms and curves for comparison.

  • Click the All button if you want to select all available results, chromatograms or curves.

2

  • Click the Search button in the Found curves field.

Result: A list of all curves that matched the search criteria is displayed in the Found curves field.

3

  • Select the check boxes (or click the Select All button) of the desired curves within the Found curves field.

  • Click the Next button to proceed to the Peak Data Selection dialog box.

4

  • If all the chosen curves have been integrated, go to "Step 3: How to select the peaks" in this section.

  • If any of the chosen curves have not been integrated, the Curves not Integrated dialog box is first displayed:

  • If desired, change the default value for the peak number selection filter.

  • Click the Integrate button.

Result: The Peak Selection dialog box is displayed.

Note: If the results from the automatic peak integration is not satisfactory you must cancel the wizard and perform the integration manually. See .


The Peak Selection dialog box

The illustration below displays the Peak Selection dialog box:

Dialog box description

The dialog box displays the following properties for the first of the chosen curves:

  • The integrated peak and the associated peak table

  • The Peak identification settings table. Its purpose is to identify the peak parameter to be used in the comparison.


How to adjust improper peak integrations

The table below describes what to do if the peaks in the curve window do not appear to be integrated properly (for example if ghost peaks are labelled).

Step

Action

1

Click the Cancel button to quit the wizard.

2

Perform a peak integration (see How to perform a peak integration) and verify that the resulting curve is properly integrated.

3

Repeat the Multifile Peak Compare wizard operation.


Step 3: How to select the peaks

The table below describes how select peaks in the Peak Selection dialog box:

Step

Action

1

Choose a curve in the curve window:

  • Double-click the peak, or click the peak once and then click the Select peak button.

Result: The peak is assigned a letter (A, B, C....) and the peak parameters are displayed in the Peak identification settings table.

2

Set the desired peak identification criterion:

  • Click the desired parameter value in the Peak identification settings table.

Example: If you have selected the highest peak in the curve and want to compare the highest peak among all curves, select the Height check box.

In the illustration below, the initial (A) peak and the Height check box have been selected:

3

If desired, you can assign a name to a chosen peak:

  • Click the name of the row, for example A.

  • Click the Set peak name button.

  • Type a new name and click OK.

Note: This can be useful when you compare multiple peak parameters and you wish to have peak names other than “Peak A”, “Peak B”, etc. to simplify peak identification and clarity f.ex. when comparing peak data between batch quantitated results.

4

Repeat steps 1-3 for other desired peaks in the current curve.

5

Use the Next curve and Previous curve buttons to navigate forward and backward among your selected curves and manually check the selections made by the software if necessary.

6

Other possible actions you can perform

  • If the current curve does not prove useful for your comparison, click the Delete curve button to delete it from the comparison.

  • Click the Back button to navigate back to the Data Selection dialog box and add new curves to your comparison.

See also How to change the peak identification below.

7

When all peak selections and identification settings are complete, click the Next button to proceed to the Peak Data Selection dialog box.

Note: Click and drag in the curve window to zoom into selected peaks to simplify accurate peak identification. Right-click and click the Reset Zoom button to reset the zoom to the full view.


How to change the peak identification

In the Peak identification settings table, each column identifies a peak parameter to be compared among all peaks. If UNICORN has identified other peaks than the intended ones, you can change the peak identification manually. The table below describes how to change the identification:

If you want to...

then...

remove a peak identification

  • click the desired peak in the curves window

  • click the Set as peak button

  • choose None in the Set As Peak dialog box

  • click OK.

replace or add a peak identification

  • click a peak in the curves window

  • click the Set as peak button

  • choose a letter in the Set As Peak dialog box

  • click OK.

remove a row from the table

  • select the row

  • click the Delete row button.

Note: If you click Delete row without first selecting a row, the first row (A) is deleted by default.


Step 4: How to select the Peak Data

The illustration below displays the Peak Data Selection dialog box:

The table below describes how to select the peak data:

Step

Action

1

  • In the Select Peak Data list, select the peak characteristics on the list that you want to include in your comparisons.

  • If available, select the appropriate Scouting variables.

2

  • Click the Next button and proceed to step 5, How to use the Data View dialog box below.

Note: If Media life time study was chosen in the Operation dialog box when the wizard was started, 2D Plot is selected in the Data View dialog box.


Step 5: How to use the Data View dialog box

The Data View dialog box presents a comparison of the chosen data for the designated peak comparisons. The illustration below shows the dialog box:

The table below describes how to use the command buttons of the dialog box:

Command button

Function

2D Plot

Displays the data in 2-dimensional plot. See "How to use the 2D Data View dialog box" below.

3D Plot

Displays the data in 3-dimensional plot. See "How to use the 3D Data View dialog box" below..

Print

Prints the spreadsheet.

Save Spreadsheet

Allows you to save the data in different formats:

  • Excel (.xls)

  • Tabbed text (.txt)

  • FarPoint spread (.ss3)

Save Wizard Settings

See "How to save the Wizard Settings" below.

Cancel

Ends the Multifile Peak Compare wizard.


How to use the 2D Data View

The 2D Data View dialog box presents a two-dimensional plot of a selected peak. See also "How to use the 2D Data View shortcut menu" below. The illustration below shows the dialog box:

The list boxes

Use the list boxes to select which peak to plot and the units of the x- and y-axes.

The command buttons

The table below describes how to use the command buttons of the dialog box:

Command button

Description

Spread

Returns to the Data View dialog box.

3D Plot

Displays the data in 3-dimensional plot. See "How to use the 3D Data View dialog box" below.

Print

Prints the spreadsheet.

Copy to Clipboard

Stores a figure for transfer to an external program.

Save Wizard Settings

See "How to save the Wizard Settings" below.

Cancel

Ends the Multifile Peak Compare wizard.


How to use the 2D Data View shortcut menu

Click the right mouse button in the plot area of the 2D Data View dialog box to open the shortcut menu. See illustration below:

A wide array of plot presentation options can be found on the shortcut menu. Two of them are described below:

  • Select Customization Dialog to open a dialog box which allows further customization of the graph:

  • Select Export Dialog to export the view.

    Note: You can also click the Export button from the Customization dialog box.


How to use the 3D Data View dialog box

The 3D Data View dialog box presents a three-dimensional plot of a selected peak. See also "How to use the 3D Data View shortcut menu" below. The illustration below shows the dialog box:

The list boxes

Use the list boxes to select which peak to plot and the units of the x-, y- and z-axes.

The command buttons

The table below describes how to use the command buttons of the dialog box:

Command button

Function

Spread

Returns to the Data View dialog box.

2D Plot

Displays the data in 2-dimensional plot. See "How to use the 2D Data View dialog box" above.

Print

Prints the spreadsheet.

Copy to Clipboard

Stores a figure for transfer to an external program.

Save Wizard Settings

See "How to save the Wizard Settings" below.

Cancel

Ends the Multifile Peak Compare wizard.


How to use the 3D Data View shortcut menu

Click the right mouse button in the plot area of the 3D Data View dialog box to open the shortcut menu. See illustration below:

The 3D Data View shortcut menu differs some from the 2D Data View shortcut menu and allows the figure to be viewed by animated rotation. The shortcut menu displays different plot presentation options.

  • Select Customization Dialog to open a dialog box that allows further customization of the graph:

  • Select Export Dialog to export the view.

Note: You can also click the Export button from the Customization dialog box.


How to save the Wizard Settings

The wizard settings can be saved from either of these dialog boxes:

  • The Data View dialog box

  • The 2D Data View dialog box

  • The 3D Data View dialog box

The table below describes how to save the wizard settings:

Step

Action

1

  • Click the Save Wizard Settings button.

Result: The Save Wizard Settings dialog box opens.

2

Type a name in the Wizard settings name field.

3

  • If the settings are to be used by all users on the system, select the Global wizard settings check box.

  • Click OK.

  • Click Cancel to close the wizard.

Note: The Global wizard settings check box can also be used to toggle between lists of stored global and stored user settings.


How to open the saved wizard settings

The table below describes how to open the saved wizard settings:

Step

Action

1

  • Choose the File:Multifile Peak Compare:Start Wizard With Settings menu item.

Result: The Select Wizard Settings dialog box opens.

2

  • Select the desired saved settings from the list.

  • Click OK.

Result: The Multifile Peak Compare wizard opens with the saved settings.

Note: The Global wizard settings check box is used to toggle between lists of stored global and stored user settings.


2005-06-15