Calculation

Sets the method of calculation. When invoked by the menu command or via the icon, the Method Setup - Calculation dialog will open. When utilizing a multi-detector chromatogram, the tab will be common to all signals.

Method Setup - Calculation

Calibration File (Peak Table)

Name of the calibration file to be used in the chromatograms measured with this method. The chromatograms will be automatically calibrated with this calibration file.

Note:

When the selected calibration file is located in the current project (stored in the Calib subdirectory), the relative file path is used. Otherwise, the absolute file path is used. After changing or copying a method file to a different location (e.g., a different Project), its necessary to update the path to the used calibration file.

View

Opens the calibration file in the Calibration window.

Note:

The View command is contained in what is known as the modal window and, therefore, the Calibration window is displayed only under the Method Setup dialog. For a full display, you must close the Method Setup dialog using the OK or Cancel button.

Set…

Selects a calibration file.

New…

Creates a new empty calibration, invoking the Save As dialog to select the name and location of the new calibration file.

Clone…

Creates a copy of the current calibration file. Using the Save As dialog, you can select the name and location of the cloned calibration file. The created calibration clone will then be linked to the method.

Note:

Suppose the new calibration should not contain responses from the original calibration (e.g., only the compound names and retention times are to be kept). In that case, the responses can be deleted using the Clear Responses checkbox in the Save As dialog.

None

Removes the calibration from the method. The calculation type is changed to uncalibrated - Uncal.

Calculations

Selects the calculation type:

Uncal

Uncalibrated calculation, no calibration file is used. The integration result is a percentage share of the individual compounds in the chromatogram.

ESTD

External standard method. The result (in the Amount column) is calculated using the calibration equation of the particular compound from the Response value of that compound.

ISTD

Internal standard. The result (in the Amount column) is calculated using the calibration equation of the particular compound from the Response value of that compound, adjusted by the ratio of responses of the internal standard in the unknown sample and in the standard.

NORM

With this calculation mode, the calculations are performed identically to the ESTD calculation mode according to the actual calibration settings with an added validity check: it is verified that all integrated peaks in the chromatogram are calibrated or have Amounts calculated in other way, and that the Amount values in the whole chromatogram are be empty (0). If these criteria are not fulfilled, no results are calculated, a warning message appears in the Result Table header, the Peak Type is set to Error, and the Amount% is empty.

STDADD

Standard Addition calculation. The resulting compound amounts in the unknown sample are calculated based on the standard addition calibration curve by extrapolating the calibration curve to point with the Y coordinate equal to zero. The results are displayed in absolute values.

Caution:

Each new unknown sample will need a new calibration file - using the Calibration Cloning In Sequence function is highly recommended when the STDADD calculation is performed.

Author

Name of the user who created the calibration.

Description

Informative description of the calibration.

Created

Date of the calibration creation in the respective directory.

Caution:

When copying or moving an arbitrary file, the Created field contains the date of this copy or move operation.

Modified

Date of the last modification.

Report in Result Table

Determines which peaks will be displayed in the Result table when using a calibration.

Note:

When the Calculations item is set to Uncal, this section will be inactive (disabled).

Hide ISTD Peaks

The peaks identified as internal standards will not be present in the Results table.

All Peaks

All chromatogram peaks will be displayed.

All Identified Peaks

Only the peaks identified in the calibration file will be displayed.

All Peaks in Calibration

All peaks from the calibration file will be displayed regardless of how many peaks the chromatogram contains and which of them are identified. This is known as the fixed table format as its size is given by the number of peaks in the calibration file.

Scale

Auxiliary calculation parameters section. To utilize these options, the Use Scale Factor checkbox must be checked.

Note:

When the Calculations item is set to Uncal, this section will be inactive (disabled).

Use Scale Factor

Permits the use of Scale Factor and Units parameters.

Scale Factor

All values in the Amount [x] column in the result table will be multiplied by this value.

Units After Scaling

Units of the amounts after the scaling is performed. In the result table the original units adapted from the calibration file will be replaced by the units defined here.

Unidentified Peaks

Handles the behavior of unidentified peaks present in the chromatogram.

Note:

When the Calculations item is set to Uncal, this section will be inactive (disabled).

Response Base

Selects the response base (Area/Height) for unidentified peaks.

Response Factor

Coefficient for calculating the Amount of unidentified peaks. The quantity is determined as the Response Base of a peak multiplied by this coefficient. This is basically an artificial single-point calibration.

Calibration Cloning In Sequence

Sets the name for cloned calibration files used in the Standard Addition calibration method, during Calibration Bracketing, or created when the Clone on first recalibration (safe calibration usage) option is selected in the Sequence Options. The field enables the use of any text, however it is recommended to use variables (accessible via the button) to create unique name for each clone, appropriate to the calibration method. For more details on the variable types and functions, see the chapter "Chromatogram File Name".

Note:

It is advantageous to use the Sample ID (%q variable) as a part of calibration clone name for the Standard Addition measurements, where all lines belonging to one sample (i.e., Unknown, possibly Blank, and all Standards on other levels of the same sample) share the same Sample ID in the Sequence window. For Calibration Bracketing, the use of Date and Time (in any format) as a part of the Calibration Cloning In Sequence field may be advantageous. For Safe Calibration Usage, the use of Date (%D variable) as a part of the cloned calibration name is advantageous.