Calculating the Final Concentration in MassHunter Quantitative Analysis

This Information Applies To: Agilent MassHunter Quantitative Analysis Software

Issue

The default MassHunter batch analysis reports a calculated concentration of analyte in the sample extract. The software has the capacity to apply a multiplier to the calculated concentration and report the final concentration in the original sample material.

Definitions

Calculated concentration (Calc. Conc.): The concentration after the target compound quantitated using the Calibration Table. Units are amount/mL of sample extract (e.g. μg/mL, mg/L).

Final concentration (Final Conc.): The concentration of the target compound in the sample that was extracted. It is the Calculated Concentration multiplied by a Multiplier (mg/kg or ug/L). Final Conc. = Calc. Conc.• Multiplier.

Multiplier: A calculated value that represents the sample preparation steps as per this equation:

Multiplier = Total extract volume (L) / Sample Amount (kg) • Dilution

Where:

Total sample amount (Tot.Amt) is final extract volume (L).

Sample amount (Amt.) is the mass or volume of sample portion analyzed (g or mL).

Dilution (Dil.) is the dilution factor applied to the sample extract. Expressed as 5:1 = 5.

Steps to follow

1. See How to Create Quantitative Analysis Method in Agilent MassHunter Quant-My-Way Quantitative Analysis for calculated concentration (Calc. Conc.).
2. Right click the top bar of the Sample section of the Batch Table to open this dialog box:Select Add/Remove Columns to open the Columns dialog box.
3. In the Columns dialog box, under Select Columns From: drop down menu, select Sample. From the Available Columns drop down menu select Dil. > Add; Amt. > Add; Tot. Amt. > Add.
4. In the Columns dialog box, under Select Columns From: drop down menu, select Compound Method. From the Available Columns select Multiplier > Add.
5. In the Batch Table enter sample data for:
   1. Amt. column with the mass or volume of sample extracted.
   2. Total Amt. column with the final extract volume.
   3. Dil. column with any dilution applied to the sample extract.
6. The Multiplier will be automatically calculated from the entered sample data.
7. The Final Conc. will be automatically calculated from the Calc. Conc. and the Multiplier value.

Examples

Example 1: 2.567 g of a solid sample (Amt.) was extracted into 10 mL of solvent (Tot. Amt). There was no dilution made to the sample extract. Figure 1 is the sample batch report for this example.

Figure 1. Sample batch report for example 1

The instrument is calibrated in milligrams of per liter (e.g. 50 mg/L). Calc. Conc. is reported in mg/L.

1. The Batch Table is populated with:
   1. The Total Amt. column with the final extract volume in L: 0.01 L
   2. Amt. column with the mass or volume of sample extracted in kg: 0.002567 kg
   3. The Dil. column. No dilution applied. 1:1=1
2. The Calc. Conc. is 14.5814 mg/L of analyte.
3. The multiplier is calculated:
   1. Multiplier = Sample extract volume (L) / Sample Amount (kg) • Dilution
   2. Multiplier = 0.01 / 0.002567 • 1 = 3.896
4. The Final Conc. is calculated:
   1. Final Conc. = Multiplier Calc. Conc.
   2. Final Conc. = 3.896 • 14.5814 = 56.8034 mg/kg

Example 2: 2.567 g of a solid sample (Amt.) was extracted into 10 mL of solvent (Tot. Amt). The extract was diluted 5:1. Figure 2 is the sample batch report for this example.

Figure 2. Sample batch report for example 2

The instrument is calibrated in milligrams of per liter (e.g. 50 mg/L). Calc. Conc. is reported in mg/L.

1. The Batch Table is populated with:
   1.  The Total Amt. column with the final extract volume in L: 0.01 L.
   2. Amt. column with the mass or volume of sample extracted in kg: 0.002567 kg.
   3. The Dil. column with the dilution applied to the sample extract. 5:1=5
2. The Calc. Conc. is 14.5814 mg/L of analyte.
3. The multiplier is calculated:
   1. Multiplier = Sample extract volume (L) / Sample Amount (kg) • Dilution.
   2. Multiplier = 0.01 / 0.002567 • 5 = 19.478
4. The Final Conc. is calculated:
   1. Final Conc. = Multiplier Calc. Conc.
   2. Final Conc. = 19.478 • 14.5814 = 284.0168 mg/kg

Learn how to effectively operate your Agilent MassHunter Software: Agilent 5977 GC/MSD with MassHunter Workstation Agilent 6400 Series Triple Quadrupole LC/MS with MassHunter Workstation Agilent 7000 or 7010 Triple Quadrupole GC/MS with MassHunter Workstation e-learning paths available from Agilent education