Recalculation of stable isotope expressions for HCNOS: EasyIsoCalculator

Grzegorz Skrzypek, Philip J.H. Dunn

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Rationale: The stable HCNOS isotope compositions can be reported as (a) the isotope ratio of two stable isotopes (R); (b) the isotope delta value (δ); and (c) the atom fraction of the isotopes (x). Recalculations between these different expressions are needed frequently and require the use of the absolute isotope ratio for the zero points of the stable isotope delta scales (Rstd). The inconsistent use of Rstd values may lead to a discrepancy in recalculated results. Methods: We summarised the recalculation procedures between different expressions of the stable isotope compositions and introduced a user-friendly EasyIsoCalculator that allows the recalculation between the main expressions of isotope compositions. We mathematically and empirically evaluated the possible inconsistencies in reporting of the stable isotope data due to the use of different Rstd and different normalisation methods. Results: The recalculation between δ-values and other expressions of the stable isotope compositions always involves the use of Rstd. The choice of Rstd will have a significant influence on the recalculated values. The use of different Rstd values has a significant influence also on the normalisation of raw values but only when the normalisation is conducted versus the working standard gas value, causing discrepancy, e.g. for δ(13C/12C) up to ~ 0.3 ‰. Conclusions: Differences in the selection of Rstd value may lead to significant differences among different laboratories. The uncertainty in the calculations originates primarily from the uncertainty in the Rstd determination; however, it is lower than the discrepancy arising from the inconsistent use of Rstd. Consistent use of the same Rstd values is required to eliminate the unnecessary discrepancy if different data sets are recalculated from delta value to other expressions.

Original languageEnglish
Article numbere8892
JournalRapid Communications in Mass Spectrometry
Volume34
Issue number21
DOIs
Publication statusPublished - 15 Nov 2020

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