FRAnCIs calculation program with universal Raman calibration data for the determination of PVX properties of CO2–CH4–N2 and CH4–H2O–NaCl systems and their uncertainties

Many experimental calibration data linking the variation of Raman spectral parameters (i.e., peak position, peak area/intensity ratio …) with the PVX properties of pure gases or mixtures of CO2–CH4–N2 or CH4–H2O–NaCl systems have been published in literature by different laboratories. However, there...

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Vydáno v:Computers & geosciences Ročník 156; s. 104896
Hlavní autoři: Le, Van-Hoan, Caumon, Marie-Camille, Tarantola, Alexandre
Médium: Journal Article
Jazyk:angličtina
Vydáno: Elsevier Ltd 01.11.2021
Elsevier
Témata:
Analytical chemistry
Barometer
calibration
Chemical Sciences
Densimeter
Earth Sciences
Fluid inclusions
FRAnCIs
PVX properties
Python
Raman spectroscopy
Sciences of the Universe
uncertainty
user interface
Densimeter
Barometer
Raman spectroscopy
FRAnCIs
PVX properties
Fluid inclusions
ISSN:0098-3004, 1873-7803
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Shrnutí:Many experimental calibration data linking the variation of Raman spectral parameters (i.e., peak position, peak area/intensity ratio …) with the PVX properties of pure gases or mixtures of CO2–CH4–N2 or CH4–H2O–NaCl systems have been published in literature by different laboratories. However, there is a significant discrepancy between these calibrations, leading possibly to inaccurate results when applied in another laboratory. In this paper, the inter-laboratory applicability of the existing calibration data is examined. Universal calibration data based on 78 regression equations and applicable for any Raman apparatus within any laboratory are provided in the form of a calculation program. The FRAnCIs (acronym for Fluids: Raman Analysis of the Composition of Inclusions) Python user-friendly interface facilitates the application of these calibrations as well as to estimate the uncertainty of the measurements. •Examination of the inter-laboratory applicability of the published calibration data.•Providing universal calibration data applicable in other laboratories/instruments.•A calculation program for direct determination of PVX properties and uncertainty.
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ISSN:0098-3004
1873-7803
DOI:10.1016/j.cageo.2021.104896