Canned Calculation for SANTE Guideline 12830 2020 – Residual Plot Available for 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 technical guidance for detecting pesticide residues in the European Union, SANTE 12830 2020.

This article provides information on the custom calculations required for the visual inspection of a residual plot according to the guidance found in SANTE 12830 2020:
‘The suitability of the chosen function should be demonstrated. Preferably, this should be accomplished by a residual analysis using the residuals, rather than reporting the coefficient of correlation (r) or determination (R2). (…)
The regression residuals should be presented in a residual plot. Visual inspection should be applied to decide if di are randomly distributed and hence linear calibration is demonstrated. If a trend is visible in the residuals, the calibration model is not suitable and an alternative approach must be used (e.g. alternative calibration function, different/split calibration range).'
 

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.

Sample sets processed using the SANTE guidance for Residual Plots must be evaluated to ensure, that the residuals do not show a trend. To automate this, SCIEX generated a set of calculations and flagging rules that provide custom columns indicating if the chosen function is suitable or not. The example result table below shows custom columns and a metric plot, generated with the canned calculations using a default data set (‘Documentation and sample data’) with internal standards, that is available when you are logged in on our website at this link in 'SCIEX OS Resources':
https://sciex.com/support/software-support/software-downloads

Requests to obtain the canned calculation package for 12830 2020 – Residual Plot can be made by opening a case with SCIEXNow and referencing this article.