Interlaboratory assessment of nitrous oxide isotopomer analysis by isotope ratio mass spectrometry and laser spectroscopy: current status and perspectives

2014 ◽  
Vol 28 (18) ◽  
pp. 1995-2007 ◽  
Author(s):  
Joachim Mohn ◽  
Benjamin Wolf ◽  
Sakae Toyoda ◽  
Cheng-Ting Lin ◽  
Mao-Chang Liang ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Nitrous Oxide ◽  
Laser Spectroscopy ◽  
Isotope Ratio ◽  
Isotope Ratio Mass Spectrometry ◽  
Current Status ◽  
Isotopomer Analysis

scholarly journals pyisotopomer: A Python package for obtaining nitrous oxide isotopocules from isotope ratio mass spectrometry

2021 ◽  
Author(s):  
Colette Kelly ◽  
Cara Manning ◽  
Claudia Frey ◽  
Noah Noah Gluschankoff ◽  
Karen Casciotti
Keyword(s):  
Mass Spectrometry ◽  
Nitrous Oxide ◽  
Software Package ◽  
Isotope Ratio ◽  
Isotope Ratio Mass Spectrometry ◽  
Ion Source ◽  
Site Preference ◽  
Relative Uncertainty ◽  
User Friendly ◽  
Python Package

Obtaining nitrous oxide isotopocule measurements with isotope ratio mass spectrometry (IRMS) requires measuring the m/z ratios of the nitrous oxide (N2O) molecule as well as those of the NO+ fragment ion. This measurement depends on correcting for a phenomenon referred to as “scrambling” in the ion source, whereby the NO+ fragment ion contains the outer N atom from the N2O molecule. While descriptions of the scrambling correction exist in the literature, there has yet to be published a unified software package and method for performing this correction. We developed a user-friendly Python package (pyisotopomer), with a MATLAB alternative, to determine two coefficients that describe scrambling in the ion source of a given IRMS, and then to use this calibration to obtain N2O isotopocule measurements. We assess the sensitivity of pyisotopomer to its input parameters and discuss the relevant assumptions. We show that the scrambling behavior of an IRMS can vary with time, necessitating regular calibrations. We show that to obtain a relative uncertainty in site preference of <1‰, the relative uncertainty in each scrambling coefficient should be <0.2%. Finally, we present an intercalibration between two IRMS laboratories, using pyisotopomer to calculate scrambling and obtain N2O isotopocule data. Given these considerations, we discuss how to use this software package to obtain high-quality N2O isotopocule data from IRMS systems, including the use of appropriate reference materials and frequency of calibration.

scholarly journals Measurement of δ18O and δ2H of water and ethanol in wine by Off-Axis Integrated Cavity Output Spectroscopy and Isotope Ratio Mass Spectrometry

2021 ◽  
Author(s):  
Xing Wang ◽  
Henk G. Jansen ◽  
Haico Duin ◽  
Harro A. J. Meijer
Keyword(s):  
Mass Spectrometry ◽  
Isotope Ratio ◽  
Isotope Analysis ◽  
Isotope Ratio Mass Spectrometry ◽  
Growth Conditions ◽  
The Other ◽  
H Nmr ◽  
Cavity Output ◽  
Pre Treatment ◽  
Output Laser

AbstractThere are two officially approved methods for stable isotope analysis for wine authentication. One describes δ18O measurements of the wine water using Isotope Ratio Mass Spectrometry (IRMS), and the other one uses Deuterium-Nuclear Magnetic Resonance (2H-NMR) to measure the deuterium of the wine ethanol. Recently, off-axis integrated cavity output (laser) spectroscopy (OA-ICOS) has become an easier alternative to quantify wine water isotopes, thanks to the spectral contaminant identifier (SCI). We utilized an OA-ICOS analyser with SCI to measure the δ18O and δ2H of water in 27 wine samples without any pre-treatment. The OA-ICOS results reveal a wealth of information about the growth conditions of the wines, which shows the advantages to extend the official δ18O wine water method by δ2H that is obtained easily from OA-ICOS. We also performed high-temperature pyrolysis and chromium reduction combined with IRMS measurements to illustrate the “whole wine” isotope ratios. The δ18O results of OA-ICOS and IRMS show non-significant differences, but the δ2H results of both methods differ much more. As the δ2H difference between these two methods is mainly caused by ethanol, we investigated the possibility to deduce deuterium of wine ethanol from this difference. The results present large uncertainties and deviate from the obtained 2H-NMR results. The deviation is caused by the other constituents in the wine, and the uncertainty is due to the limited precision of the SCI-based correction, which need to improve to obtain the 2H values of ethanol as alternative for the 2H-NMR method.

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