Work

chromatoPy: An Open‐Source Tool for Chromatographic Peak Deconvolution and Integration Applied to Glycerol Dialkyl Glycerol Tetraethers

Year: 2025

Type: article

Abstract: Glycerol dialkyl glycerol tetraethers (GDGTs) are valuable proxies for reconstructing past environmental conditions but sources of analytical uncertainty remain unresolved, as highlighted by a recent inter‐laboratory comparison project. Analytical uncertainties owe in part to subjective solutions to manual peak integration, including baseline corrections, peak deconvolution, and signal smoothing. Here, we present chromatoPy, an open‐source Python package implementing a multi‐Gaussian fitting algorithm that automatically models peak co‐elution while requiring user approval of the fitted results, thereby improving peak area integration accuracy, enhancing reproducibility, and reducing the time required for peak processing. We evaluate chromatoPy through inter‐user comparisons and against manual integration using a global data set of GDGTs from marine, lacustrine, and loess sediments, demonstrating high concordance in peak areas and fractional abundances for both branched and isoprenoid GDGTs. Subtle but systematic differences are observed primarily for branched GDGTs prone to co‐elution, which is consistent with the deconvolution approach employed. By reducing analyst subjectivity and providing uncertainty estimates, chromatoPy facilitates more comparable GDGT measurements across laboratories and data sets, thereby strengthening the foundations of GDGT‐based paleoclimate and biogeochemical reconstructions. The package significantly decreases processing time while providing quantitative uncertainty estimates using Monte Carlo error propagation, enabling rapid replicate analyses. chromatoPy thus offers a robust, user‐friendly tool that enhances reproducibility and will ultimately yield more reliable paleoclimate reconstructions.

Source: Paleoceanography and Paleoclimatology

DOI: 10.1029/2025pa005316

Authors: G. A. Otiniano, E. K. Thomas, I. S. Castañeda, S. Acharya, Y. Sharma, S. Z. Mark

Institutions: University at Buffalo, State University of New York, University of Massachusetts Amherst

Language: English

Topic: Geology and Paleoclimatology Research

Subfield: Atmospheric Science

Field: Earth and Planetary Sciences

Domain: Physical Sciences

Open Access status: bronze

Funder: National Science Foundation

Awards: Collaborative Research: GRate – Integrating data and modeling to quantify rates of Greenland Ice Sheet change, Holocene to future, CAREER: Back to the Future--Integrating Research on the Mid-latitude Climate Response to Rapid Warming with Experiential Curriculum that Turns Knowledge into Action, Belmont Forum Collaborative Research: From Nunavik to Iceland: Climate, Human and Culture through time across the coastal (sub)Arctic North Atlantic (NICH-Arctic), Collaborative Research: Patterns and processes of abrupt Arctic warming based on paleoclimate observations and models