3 Replies Latest reply on Sep 18, 2017 9:17 AM by ryoboyle

    Peak Qualifier results are missing in OLIR

    testuser

      In the ChemStation calibration table you can set Peak Qualifiers when using multiple signals. The ratio of the signals is calculated and compared for each compound. In the classic report this is then used also for peak identification.

       

      I tried building this using Intelligent Reporter but failed to do this for a flexible number of compounds.

       

      As the result is actually available in the chromres object (compound table, IsQualified column) it could "easily" be copied to a compound custom field and then used in OLIR. Unfortunately I am not good enough at macros to actually do this, so if anybody could do it from me that would be highly appreciated. I can provide an adequate sequence.

       

      (originally posted in OpenLAB Forum: https://zohodiscussions.com/openlabcdsforum#Topic/68030000000046003

      2012 October 25

      by schoeler)

        • Re: Peak Qualifier results are missing in OLIR

          Hi M.,

          I've created a small template that could be developed further to an alternative solution.

          I'm using a category aggregator to calculate area and response ratio. That part is easy, as you said.

           

          For peak purity qualification or peak identification I would

          • calibrate with "calculate signals seperatly"
          • quantify each compound in all signals
          • calculate the rel. standard deviation of the amount column.  If the peak is pure from a spectra purity perspective, the RSD% of this simultanious quantfication should be < 0,5 %. This could be used as a warning trigger. The warning level needs to be adjusted to the concentration range of the method. If the qualifier signal is very noise, the amount RSD is certainly higher.
            • Re: Peak Qualifier results are missing in OLIR
              testuser

              Hi testuser2,

               

              Using the RSD approach you lose a lot of spectral information and I was mainly interested in identification and less in peak purity. In addition I have 20 calibrated peaks with a 5 level calibration and 5 signals. Calculating them separately would create a calibration table with 500 rows.

              I admittedly had hoped that someone would write a quick macro to copy the “Qualifed” column for a compound to a compound custom field, so it would end up in the ACAML file.

               

              Regards

                   M.

            • Re: Peak Qualifier results are missing in OLIR
              ryoboyle

              I went ahead and flagged the "Correct Answer" on this post. If you still need help though, please let us know and we would be happy to continue working with you.

               

              Best Regards,

              Ryan