Xu Li-hua
Carlos VargasThis Information Applies To: Agilent MassHunter quantitative analysis software (all versions)
Content:
When creating MassHunter Quantitative Analysis methods for a large list of compounds, it is often most practical to work with subsets of the entire compound list. Once each subset method has been created and verified, they can each be appended (combined) to create a single method for the complete list of compounds.
Steps to follow:
1. Open MassHunter Quantitative Analysis software, Create a new batch with File > New Batch…(See How to Create a New Batch in Agilent MassHunter Quantitative Analysis) saving it to a specific subset method batch name (e.g. subset_01.batch.bin). Then File > Add Samples… adding at least one data file (usually a midlevel calibration standard). Then open the first subset method to be applied to this batch Method > Open > Open Method from Existing File… or Open Method from Existing Batch… (see Figure 1.).
Figure 1. The open method from Existing file/batch option
2. Selecting either of these functions will open the Method Editor containing all parameters from the first subset method.
a. It is recommended to save this first subset method under a unique name from Method > Save As. Save as type can be either as a *.quantmethod.xml format file or the *.M format folder (e.g. subset_01.quantmethod.xml or subset_01.M).
b. Validate the method Method Tasks > Save / Exit > Validate (if there are validation errors then fix errors and then re-save the method).
c. Exit and Apply the method to the batch Method Tasks > Exit.
d. Choose the appropriate Additional batch processing after applying the method option – generally at least Integrate before clicking Yes to apply this method to the batch.
e. Review the processed batch to ensure that all subset compounds have been correctly detected then save the batch File > Save Batch.
3. Repeat Step 1 and Step 2 for each of the remaining subset methods from Existing Files or Existing Batches. After completing these steps there should be a complete set of uniquely named saved subset batches and associated methods that will be subsequently appended (combined) together creating a method for the complete list of compounds.
4. After saving the last of the subset batches return to the Method Editor (Method > Edit) then select Method > Append Method from File (see Figure 2.).
5. Select the next subset method from either the *.quantmethod.xml file or *.M folder to be appended – repeat this step until all subset methods have been appended. It is recommended to save this complete method under a unique name from Method > Save As.
Save as type: can be either as a *.quantmethod.xml format file or the *.M format folder (e.g. complete.quantmethod.xml or complete.M).
6. Validate the method Method Tasks > Save / Exit > Validate (if there are validation errors fix these errors and then re-save the method).
7. Exit and Apply the method to the batch Method Tasks > Exit.
8. Choose the appropriate Additional batch processing after applying the method option – generally at least Integrate before clicking Yes to apply this method to the batch.
9. Review the processed batch to ensure that all compounds have been correctly detected (Note: you may need to add further samples if the compounds are not combined into a single standard) then save the batch to a new name File > Save Batch As… (e.g. complete.batch.bin).
Figure 2. The append method from file...option
10. You now have two options for Method > Open for the complete compound list method to new batches – either from the previously saved complete compound list batch Method > Open > Open Method from Existing Batch… (complete.batch.bin) or from the previously saved complete compound list method file or folder Open Method from Existing File… (complete.quantmethod.xml or complete.M).
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Note: Depending upon the complexity of the complete compound list workflow (compound co-elutions and/or interferences etc.) calibration of method(s) can be performed at the subset method or complete method stage. |
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