Processing method: Compounds: Calibration

What do you want to do?

• Set up a Calibration

• Set up a bracketed calibration

• Set the number of calibration levels

• Quantify not identified peaks

• Apply normalization

• Use different amounts per compound and injection

• Sort the compounds table

• Change multiple table rows at once

• Export data from the compound table

Calibration Parameters

In the General tab

Calibration type	Choose between External standard and Internal standard.
Number of levels	This defines the number of level columns in the Compound Table tab.
Curve calculation	This defines the way the calibration curve is calculated: With From average per level, the calibration curve is calculated using the average values per calibration level. With From individual calibration points, the calibration curve is calculated using all individual calibration points.
RF definition	This defines the way a calibration curve is shown. For more information on the formula, see Response type and response factor. With Response per amount, the calibration curve will be shown with the response (area or height) on the y-axis and the amount on the x-axis. With Amount per response, the calibration curve will be shown with the amount on the y-axis and the response (area or height) on the x-axis.
Normalize to	Calculate normalized amounts as (amount / sum of all amounts) * normalization factor. For GC/LC Norm Percent methods, the check box is selected by default. The value of the normalization factor can be from 0.01 to 1,000,000,000.00. Normalized amounts, including the selected unit, are visible in the Norm amount column in the injection results.
Include ISTD amount	Define whether ISTD amounts should be included when calculating a normalized amount.
Apply correction factors to normalized concentrations	If cleared, only the compound-specific multiplier that you define in the processing method is included in the calculation. If selected, the sample-specific multipliers and dilution factors that you define in the injection list are included as well. For GC/LC Norm Percent methods, the check box is selected by default. For details on the calculation, see Normalization.
Concentration and corrected amount calculation	Define how the dilution factors are used to calculate the concentration and corrected amount. See Concentration and mass%.
Calculate mass %	Select this check box if you want to calculate concentrations as mass percentage. To use this option, you must specify the sample amounts (Amount field in the Injection List). See Concentration and mass%.

In the Compound Table tab

You can show or hide the columns as required. See Choose the columns for calibration parameters.

Order number

Order number of compound (as sorted by retention time). The order number cannot be edited.

Type

The icon indicates whether it is internal or external standard, a normal or time reference compound, or a group compound.

:

External standard, normal compound

:

External standard, time reference compound

:

Internal standard, normal or time reference compound

:

Named group

:

Timed group

Name

The name of the compound.

Signal

The detector signal used to identify and quantify the compound.

The drop-down list offers the names of all signals that are currently shown in the Method Selector or have been used in the method during the current session. The list of signal names is independent of the instrument driver.

Changing the signal setting for a compound may remove the calibration curve. If you discard the calibration curve, you will need to rebuild the calibration curve with a calibration standard using the new signal. See Move calibration curve to another signal if you want to keep the calibration curve.

Amount unit

The amount unit of the compound. This unit is used to label the x-axis of the calibration curve.

Concentration unit

The concentration and concentration unit of a compound are shown, for example, in the Injection Results window. Multipliers and dilution factors are applied to the amount to calculate the concentration.

Response

Choose if the response used to calibrate and quantify the compound is Area, Area%, Height, or Height%.

For timed groups and named groups, only Area and Height are available.

Is ISTD

Define whether the compound is an internal standard. This column is only visible if you have selected Internal standard in the General tab.

ISTD amount

Amount of the internal standard. This column is only visible and editable if you have selected Internal standard in the General tab, and if Is ISTD is selected for the compound.

Associated ISTD

Name of the associated internal standard. This column is only visible and editable if you selected Internal standard in the General tab, and if Is ISTD is cleared for the compound.

Mode

Define whether the compound is quantified corresponding to a calibration curve (Curve), by using a fixed response factor (Manual Factor), or corresponding to the calibration curve of another compound (Reference). If you select Reference, you must additionally select the required compound under Curve reference.

Weighting method

You can select a method for calibration point weighting. For the response, the value defined under Response is used (Area, Area%, Height, or Height%). With ISTD, relative amounts or relative responses are used. With the calibration curve model log/log, the logarithm of the amount, response, relative amount, or relative response is used. For calculation details, see Calibration point weighting.

You can choose from:

• None

  All calibration points have the same weight

• 1/Amount

  Calibration points are weighted by the factor 1/Amount

• 1/Amount²

  Calibration points are weighted by the factor 1/Amount²

• 1/Response

  Calibration points are weighted by the factor 1/Response

• 1/Response²

  Calibration points are weighted by the factor 1/Response²

Manual Factor

Value of the manual factor. This column is only editable if you have chosen Manual Factor as quantification mode. It is used for amount calculation as follows:

• In ESTD calibration:

  Amount = Manual Factor * Response

  or

  Amount = Manual Factor * Scaled Response

• In ISTD calibration:

  Amount = Manual Factor * ISTD Amount * Response / ISTD Response

  or

  Amount = Manual Factor * ISTD Amount * Scaled Response / ISTD Scaled Response

Curve reference

Select the compound whose calibration curve you want to use for quantitation. This column is only editable if you select Reference in the Mode column.

Ref. correction

Apply a response correction factor if you use another compound's calibration curve. This column is only editable if you select Reference in the Mode column.

Curve model

Define the calculation model for the calibration curve. This column is only editable if you select Curve in the Mode column. For details on the calculation, see Calibration curve models. You can choose from:

• Linear

  The equation for the calibration curve will be y = ax + b

• Quadratic

  The equation for the calibration curve will be y = ax² + bx +c

• Exponential

  The equation for the calibration curve will be y = b*exp(ax)

• Logarithmic

  The equation for the calibration curve will be y = a*ln(x) + b

• Log/log

  The equation for the calibration curve will be log(y)= a*log(x) + b

  With the Log/log model, the calibration curve axes are changed to log(x) and log(y) to show a linear curve.

• Average RF

  The equation for the calibration curve will be y = ax, where a is the average response factor (RF) of the curve.

  The Origin field is set to Force.

  The Weighting method field is set to None.

Origin

Define how the origin is used for calculating the equation of the calibration curve. This column is only editable if you have chosen Curve as quantification mode. You can choose among the following modes:

• Ignore

  The origin is not used. At least two calibration points are needed.

• Force

  The calibration curve is forced to the origin. At least one calibration point is needed. You can use this origin only with a linear or quadratic calibration curve model.

• Include

  A virtual point (0;0) is taken into account to calculate the equation of the calibration curve. At least one calibration point is needed. You can use this origin only with a linear or quadratic calibration curve model.

• Connect

  The curve is connected to the origin by a linear segment from the lowest calibration level point. At least two calibration points are needed. You cannot use this origin with the log/log calibration curve model.

Response scaling

On the response axis, apply a mathematical function to the area or height value before plotting it.

You can choose from:

• sqrt(Response)

• log(Response)

• Response/RT (corresponds to CE area correction used in OpenLab ChemStation with capillary electrophoresis)

Multiplier

Multiplier for a specific compound or timed group. Together with the multipliers and dilution factors from the Injection list window, it is used to correct the concentration. See Concentration and mass%.

Level

Compound amount in the calibration standard for this level. This column is only editable if you have chosen Curve as quantification mode. If the compound is not present in the given level, leave the cell empty. To edit the values specifically for each injection, see Use different amounts per compound and injection.

Last calibration date

Date when the last calibration curve for the compound has been created. This information is hidden by default. See Choose the columns for calibration parameters.

PVCS#B-02330, B-02299, B-02373, B-01356, B-01358, B-01359, B-01098, B-02460

CR#B-01064