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Custom Calculation Setup

sebastian.sahler

Hi,

I'm currently looking into automating calculations in MassHunter (9.0.647.0) that we until now do using an excel script. We have about 10 compounds and about 4 ISTDs. After quantification, I want to get for each sample:

 

- (A) the sum of all compounds

- (B) the ratio of compound 3 to (A)

- (C) the ratio of compound 6 to (A)

- (D) the ratio of compound 9 to (A)

 

What's the most straighforward way to get these results directly in MassHunter?

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  • +1

    Hi ,

     

    For the sum of all compounds you could look at the compound math functionality that was introduced in revision B.07.01. There is a post here that discusses that. 

     

    The latest versions of Quant have added a compound math ratio function that I also discuss in the above post. However, from what I have been able to find, the function only supports one numerator and one denominator. Aggerate compound math groups cannot be members of other aggerate groups (well technically they can, but the compound math function is not performed), so I don't see a way to make the denominator a sum of all compounds. You would need to investigate using the quant SDK to program a custom calculation or report for those results.

Reply
  • +1

    Hi ,

     

    For the sum of all compounds you could look at the compound math functionality that was introduced in revision B.07.01. There is a post here that discusses that. 

     

    The latest versions of Quant have added a compound math ratio function that I also discuss in the above post. However, from what I have been able to find, the function only supports one numerator and one denominator. Aggerate compound math groups cannot be members of other aggerate groups (well technically they can, but the compound math function is not performed), so I don't see a way to make the denominator a sum of all compounds. You would need to investigate using the quant SDK to program a custom calculation or report for those results.

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