CCWeights

CCWeights implements automated evaluation and selection of weighting factors for linear calibration curves as an R package to improve quantitative accuracy in analytical chemistry measurements such as liquid chromatography-mass spectrometry (LC-MS).

Key Features:

• Automated assessment and selection: Performs automated evaluation and selection of optimal weighting factors applied to linear calibration curves.
• R package implementation: Provides the computational implementation of the weighting-factor evaluation workflow as an R package.
• LC-MS case studies: Includes application to two datasets obtained via liquid chromatography-mass spectrometry (LC-MS) to demonstrate performance.
• Quantification table output: Produces quantification tables intended to facilitate further model assessment and data analysis.

Scientific Applications:

• Metabolomics: Optimizes calibration weighting to improve accuracy of analyte quantification in metabolomics studies using LC-MS.
• Proteomics: Improves quantitative accuracy of peptide and protein measurements in proteomics workflows employing LC-MS.

Methodology:

Automated evaluation and selection of weighting factors for linear calibration curves and generation of quantification tables, implemented in R.