loading page

pyisotopomer: A Python package for obtaining intramolecular isotope ratio differences from mass spectrometric analysis of nitrous oxide isotopocules
  • +3
  • Colette Kelly,
  • Cara Manning,
  • Claudia Frey,
  • Jan Kaiser,
  • Noah Gluschankoff,
  • Karen Casciotti
Colette Kelly
Stanford University

Corresponding Author:clkelly@stanford.edu

Author Profile
Cara Manning
University of Connecticut
Author Profile
Claudia Frey
University of Basel
Author Profile
Jan Kaiser
University of East Anglia
Author Profile
Noah Gluschankoff
Stanford University
Author Profile
Karen Casciotti
Stanford University
Author Profile


RATIONALE Obtaining nitrous oxide isotopocule measurements with isotope ratio mass spectrometry (IRMS) involves analyzing the ion current ratios of the nitrous oxide parent ion (N2O+) as well as those of the NO+ fragment ion. The data analysis requires correcting for “scrambling” in the ion source, whereby the NO+ fragment ion obtains the outer N atom from the N2O+ molecule. While descriptions exist for this correction, and interlaboratory intercalibration efforts have been made, there has yet to be published a package of code for implementing isotopomer calibrations. METHODS We developed a user-friendly Python package (pyisotopomer) to determine two coefficients (γ and κ) that describe scrambling in the IRMS ion source, and then to use this calibration to obtain intramolecular isotope deltas in N2O samples. RESULTS We show that, with two reference materials distinct enough in their site preference, γ and κ can be determined robustly and accurately for a given IRMS. An additional third reference material is needed to define the zero-point of the delta scale. We show that the scrambling behavior of an IRMS can vary with time, necessitating regular calibrations. Finally, we present an intercalibration between two IRMS laboratories, using pyisotopomer to calculate γ and κ and to obtain intramolecular N2O isotope deltas in lake water unknowns. CONCLUSIONS Given these considerations, we discuss how to use pyisotopomer to obtain high-quality N2O isotopocule data from IRMS systems, including the use of appropriate reference materials and frequency of calibration.
23 Jan 2023Submitted to Rapid Communications in Mass Spectrometry
24 Jan 2023Assigned to Editor
24 Jan 2023Submission Checks Completed
24 Jan 2023Review(s) Completed, Editorial Evaluation Pending
24 Jan 2023Reviewer(s) Assigned