Custom calculation and filtering packages for SCIEX OS software based on EU guidelines


Dorothée Elbert1, Anna Vetter1, Denise Mehl2, Kevin Privat2, Michael Zellmann1, Heather Hughes3, Jack Steed3 and Cathy Lane3

1SCIEX, Germany; 2SCIEX, France; 3SCIEX, UK
Published date: April 2, 2024

Abstract


This technical note describes the use of pre-built custom calculation and flagging packages to simplify and streamline SCIEX OS software data processing. These calculation packages are uploaded directly into SCIEX OS software 2.2 and higher versions (depending on the available features), and they contain the custom calculations and flagging rules needed to process data for commonly used applications and guidelines.1

Introduction


Several European guidelines for different industries—such as guidelines from the Directorate-General for Health and Food Safety (SANTE) and the International Council for Harmonisation of Technical Requirements for Registration of Pharmaceuticals for Human Use (ICH)—provide recommendations for the validation and evaluation of acquired data to ensure quality and consistency. These recommendations often require additional calculations to meet the needs of the validation plan.2–5

SCIEX OS software is a powerful tool for LC-MS/MS data acquisition and processing. The Analytics module within SCIEX OS software allows the customization of quantitative results via the addition of bespoke calculations and columns to a results table, which eliminates the need for external software and reduces transcription errors and compliance risks. 

Key benefits of custom calculation packages in SCIEX OS software 
 

  • Fast, simple data review: Custom calculations streamline data review and reporting, reducing time spent on data processing

  • Maintain data integrity: The packages contain importable files for calculated columns, flagging rules, layouts and documentation to facilitate compliance with EU guidelines without the need for additional software such as Microsoft Excel

  • Plug-and-play approach: The files can be imported directly into an existing method and applied to any results table

  • Customizable to any data set: Calculations can be tailored to fit any collected data set, lending flexibility to processing and reporting

  • Powerful combination of tools: Custom calculations can be combined with batch decision rules and report templates to add increased flexibility and useability6

Examples of custom calculation and filtering implementation


Example 1: Calculating carry-over according to ICH M10 2022 guidelines (section 3.2.6)

Figures 1–5 show how custom calculations are implemented seamlessly into SCIEX OS software. This example highlights calculations for carry-over according to the ICH M10 2022 guidelines (section 3.2.6): “Carry-over in the blank samples following the highest calibration standard should not be greater than 20% of the analyte response at the LLOQ and 5% of the response for the IS.”

Figure 1. Filtered results table without calculated columns and flagging applied. The image above shows a results table in SCIEX OS software without custom calculations applied.

Figure 2. How to import custom calculation packages into a processing method in SCIEX OS software. To import a package into SCIEX OS software, create a processing method, open the calculated columns tab and click on the import button (highlighted in red). This will open the file explorer window, where the package can be chosen and imported.

Figure 3. The processing method in SCIEX OS software showing the imported custom calculations according to the ICH M10 2022 guidelines (section 3.2.6).

Figure 4. The applied flagging rules for carry-over calculations according to the ICH M10 2022 guidelines (section 3.2.6). Custom flagging rules can be imported in the same way as custom calculations and appear similarly in the processing method within the flagging rules tab. Data are then processed using both the imported custom calculations and flagging rules.

Figure 5. Example results table containing custom calculations for carry-over according to the ICH M10 2022 guidelines (section 3.2.6). The double blank, which was acquired directly after the highest standard sample, shows carry-over greater than the acceptable limit and therefore is highlighted both with an outlier reason and an easily identifiable red circle to indicate that the sample needs further investigation.

Example 2: Calculating acceptance criteria for an analytical run according to the ICH M10 2022 guidelines (section 3.3.2)

Figures 6 and 7 show an excerpt from a results table before and after applying the custom calculations for acceptance criteria for an analytical run according to the ICH M10 2022 guidelines (section 3.3.2): “The back-calculated concentrations of the calibration standards should be within ±15% of the nominal value, except for the LLOQ for which it should be within ±20%. At least 75% of the calibration standard concentrations, which should include a minimum of six concentration levels, should fulfil these criteria.”

Figure 6. Filtered results table without calculated columns and flagging applied.

Figure 7. Example results table containing a version of the custom calculations of acceptance criteria for an analytical run according to the ICH M10 2022 guidelines (section 3.3.2). For both components, at least one of the acceptance criteria is not met. This is made visible in the Outlier Reasons columns and in colored cells that show the failing values.

SCIEX offers packages for several guidelines
 

  • SANTE/11312/2021

    ✓ C15: The determination system has been shown to be free from significant drift

    ✓ C16: The unknowns should lie within the range of the calibration curve

    ✓ C18: Response factor check

    ✓ D2: Retention time check 

  • SANTE/2020/12830

    ✓ 3.2: Residual plot 

  • ICH M10 (May 2022)

    ✓ 3.2.1: Selectivity

    ✓ 3.2.2: Specificity

    ✓ 3.2.3: Matrix effect

    ✓ 3.2.4: Calibration curve and range

    ✓ 3.2.6: Carry-over

    ✓ 3.2.7: Dilution integrity

    ✓ 3.3.2: Acceptance criteria for an analytical run 

  • Directive EU 2020/2184

    ✓ Sum of 20 PFAS

    ✓ Sum of 4 PFAS 

  • Additional packages coming soon – contact SCIEXNow@sciex.com for more information
     

How to obtain custom calculation packages


To obtain custom calculation packages, or to explore further options for custom calculations, please open a case with SCIEX Now via sciex.com or contact SCIEXNow@sciex.com. Please note that while the custom calculation packages provide a plug-andplay approach, customers must evaluate and adjust the calculations to meet their specific needs. More details are available in SCIEX Now knowledgebase articles.7

References
 

  1. Calculated columns, flagging rules, and filtering, RUO-MKT18-10566-A, SCIEX.com

  2. International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use (ICH). ICH harmonised guideline. Bioanalytical method validation and study sample analysis, 24 May 2022.

  3. European Commission, Directorate-General for Health and Food Safety (SANTE). Analytical quality control and method validation procedures for pesticide residues analysis in food and feed, SANTE/11312/2021, implemented 1 January 2024

  4. European Commission Directorate-General for Health and Food Safety (SANTE). Guidance document on pesticide analytical methods for risk assessment and post-approval control and monitoring purposes, SANTE/2020/12830, 24 February 2021

  5. Directive (EU) 2020/2184 of the European parliament and of the council of 16 December 2020 on the quality of water intended for human consumption, 23 December 2020

  6. SCIEX OS software: decision rules, RUO-MKT-11-13239-A, April 2021

  7. SCIEX Now knowledge base articles, SCIEX.com
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