GCalignR

GCalignR is an R package designed to align gas chromatography-flame ionization detection (GC-FID) data based on retention times. It is specifically tailored for ecological and evolutionary studies investigating similarity patterns across multiple, highly variable biological samples representing different sexes, age classes, or reproductive stages.

The package offers a user-friendly interface and dynamic visualizations to facilitate the inspection and fine-tuning of the resulting alignments. GCalignR can be integrated within a broader workflow in R, enabling downstream multivariate analyses.

The authors demonstrate the package's effectiveness using empirical data from Antarctic fur seals and explore the impact of user-defined parameter values by calculating alignment error rates for multiple datasets. The resulting alignments had low error rates for most of the explored parameter space, and GCalignR performed equally well or better than other available software.

The package aims to simplify the processing of chemical datasets and improve the standardization and reproducibility of chemical analyses in studies of animal chemical communication and related fields.