A note on the use of workstation software programs for quantification

Abstract

Most chromatographic and mass spectrometric instruments include workstations that allow data processing and target compound quantification. However, the software used for quantification does not all use common approaches for statistical treatment of data. Presented here is a brief description of three commonly used workstation software packages (WSPs) and the degree to which they obey widely accepted approaches to statistical treatment of data. The Thermo Fisher Scientific software packages Xcalibur and TraceFinder provided calibration lines and accompanying parameters that were similar or identical to those obtained by generic treatment using the Microsoft Excel “linest()” function, whereas the Agilent OpenLab ChemStation software did not. It is recommended to always perform calculations manually via spreadsheets for at least a few representative samples to allow better statistical treatment of data and to confirm whether the WSP used employs the commonly accepted approach to linear calibration.

Graphical Abstract

Keywords:

• Calibration curve
• coefficient of determination
• correlation coefficient
• least squares
• regression

Additional information

Funding

This work was supported by the USDA Agricultural Research Service. Mention or use of specific products or brands do not represent or imply endorsement by the USDA.