Canned Calculation to check the ‘Sum of PFAS’ according to EU directive 2020-2184 using SCIEX OS Software

For research use only. Not for use in diagnostic procedures.

Issue Description

SCIEX provides pre-assembled calculation packages ('Canned Calculations') for use with processing methods created in SCIEX OS software for several common application workflows. These calculation packages can be used with SCIEX OS software version 2.2 and higher (depending on the used software features) and contain the custom calculations and flagging rules needed to process data for a commonly used application, such as the directive of the European parliament and of the council on the quality of water intended for human consumption.

This article provides information on the available custom calculations required for processing data according to check the ‘Sum of PFAS’:
‘Sum of PFASs ' means the sum of per- and polyfluoroalkyl substances considered a concern for water intended for human consumption (…). This is a subset of PFASs Total substances that contain a perfluoroalkyl moiety with three or more carbons (i.e. –CnF2n–, n ≥ 3) or a perfluoroalkylether moiety with two or more carbons (i.e. –CnF2nOCmF2m−, n and m ≥ 1).’

Resolution

The idea behind Canned Calculations for SCIEX OS software is to provide a ready-to-go, user friendly, data processing solution containing all the calculations and flagging rules that can be imported into a results table created in the Analytics workspace.
The calculations do provide a plug-and-play approach, but the resulting custom columns in the results table require some additional interpretation after applying the calculations. Each calculation in the package should be evaluated and adjusted to suit each lab's needs, they should apply their own insights when interpreting method guidelines, when identifying the samples used for the calculations, when presenting the results and when linking different calculations.

To automate the evaluation of the Sum of PFAS, SCIEX generated a set of calculations and flagging rules that provide custom columns indicating if the upper limit is reached or not. The following screenshots show examples on how the Sum of PFAS can be calculated, and if needed, highlighted.



Requests to obtain the canned calculation package for ‘Sum of PFAS’ can be made by opening a case with SCIEXNow and referencing this article.