quantitation: manual integration, before/after peaks; iterative integration algorithms?


Hello - as part of our QC review, we need a quick way of identifying manual integrations and comparing the instrument- vs. analyst- integrated peaks. Our acquisition methods monitor hundreds of transitions. Instrument-generated data is reviewed by a human analyst, which corrects peak integrations as needed. The software-generated reports (for us, most important are 1) a list of transitions and 2) all relevant chromatograms) are then passed on to QC officers for further review. These QC officers manage multiple reports at once, most of them hundreds of pages long. Feature request: Is there a way of highlighting manual integrations in software-generated reports? Currently, the generated reports include a column with boxes checked or unchecked, indicating whether manual integrations occurred for that particular peak. Ideally, the rows corresponding to these manually integrated peaks would be highlighted such that QC officers quickly identify them. Further, it would be great to have, for these manually integrated peaks, records showing the peak before/after manual integrations. Bottomline: QC officers can quickly identify manual integrations and use their criteria to evaluate the quality of the manually integrated peak by visually comparing the peak before/after manual integration. This would expedite QC review and minimize the risk of error. Also, is there a way of improving peak identification iteratively? For example, EPA 537 (PFAS in drinking water) requires the integration of two isomer peaks for sulfonates of chain length C6 (PFHxS) and C8 (PFOS). Chromatographically, this requires the integration of the peak immediately before the main isomer peak, that is, two peaks are integrated for quantitation. The instrument software cannot, as far as I know, do this iteratively, meaning, the integration of both isomer peaks has to be done manually (rather than, let's say "showing" the instrument how to integrate these peaks and then letting the software integrate both peaks automatically across the full dataset). The detection frequencies for these two analytes usually reaches 100%, meaning the issue of manual integration (as opposed to instrument-integration) of two peaks is 1) time consuming, 2) prone to error, and 3) easily automatable. Is this possible? Thanks! 


0 Comments May 07, 2019 37 Views Product: SCIEX OS Software