Setting Up Parameters in Quant Methods -- MassHunter Quant 12.0

Question 1:

There isn't a way to integrate all of the peaks within a window and then calculate the concentration based on the RF of one of the included peaks. You will have to set up those compounds individually and then use compound groups/math.

It would be possible to set up the scenario you describe with the Spectrum Summation integrator (more below) if there wasn't an overlap in retention times, like I see in your example.

Question 2:

If you go into the Method Editor -> Advanced Tasks -> Integration Parameters Setup, click on the right-side of the Int. Parms. to bring up the integration parameters and choose the Spectrum Summation. The next step is to specify the Spectrum Summation parameters that you want to use to create the peak. Spectrum Summation allows you to specify a baseline, a retention time (RT) or a delta RT, and specify how you want the retention time reported.  

Question 3:

Yes, you can delete a qualifier row if you want. Highlight the row and right-click to get a menu that has a Delete option.

Question 4:

The noise regions are determined by the chosen integrator. The Quant Help explains that the noise region is calculated by a statistical algorithm and can be displayed in the extracted chromatogram when a parameterless integrators, like Agile and Agile2, is used.  If either of the parameter-based integrators, General or Universal, are used the noise regions will be between the peaks and are not displayed.

Here’s an additional post that has some more information on the noise calculations: https://community.agilent.com/technical/mass-spectrometry-software/f/mass-spectrometry-software-user-forum/1777/masshunter-s-n

 Question 5:

This would be a custom calculation that would require extensive programming. If you’re interested in more information, the answer here may be helpful https://community.agilent.com/technical/mass-spectrometry-software/f/mass-spectrometry-software-user-forum/721/mass-hunter-sdk/1907

Wow! Thank you so much for your help!

Can I please ask one more question here?

Where shall I input the text of the units for Final Concentration please? For example, in my method, the unit is defined as "ng/mL"; however, the units for samples are in "ng/L" or "ng/g". Which column would you suggest being filled with this info (the text of units) in the batch table, so the units for samples can be finally parsed into LIMS please?

Hi TinaC 

Units are set in the concentration setup in the method. You can specify the units by typing in the units field as your units aren't already listed.

There is also a file you can edit to make these units as a pull down in Method Edit, so you do not have to type it in every time.

Thank you Britt,

I might not explain myself clearly enough. Yes, as you mentioned the units are set up in the method and appear under the "Units" column in the batch table as well.

However, the above units are for Calculated Concentrations but not for Final Concentrations. For example, if the sample size for one sample is 0.5L and the sample is in "ng/L", then the Final Concentration, which is the Calculated Concentration multiply by 2 (Multiplier = 1/0.5), is in "ng/L" rather than in "ng/mL". I do not have any questions about the calculations but I was just wondering where to put the text of "ng/L" for Final Concentrations, and then the text for the units can be parsed into LIMS please?

Which LIMS report are you running?