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Estimating modal mineralogy using Raman spectroscopy: Multivariate analysis models and Raman cross-section proxies

  • Laura B. Breitenfeld ORCID logo EMAIL logo , M. Darby Dyar , Timothy D. Glotch , A. Deanne Rogers and Miriam Eleazer
Published/Copyright: January 18, 2025
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American Mineralogist
From the journal American Mineralogist Volume 110 Issue 1

Abstract

Raman spectroscopy is a powerful technique in the context of planetary exploration because it provides information on mineral identification, chemistry, and abundance. For Raman spectrometers with large spot sizes, multiple mineral phases can be investigated by collecting a single Raman spectrum. There is a lack of methodology for quantifying mineral species in mixtures due to the independent signal strengths of different materials in Raman spectra. Two techniques are presented in this work for quantifying common rock-forming minerals: partial least-squares multivariate analysis and a novel approach called Raman cross-section proxies (numerical metrics associated with specific Raman features). This paper targets 20 mineral species relevant to the mineralogy of the planet Mars. Mineral end-member samples and 187 binary mineral-mineral mixtures (mixture of two distinct minerals) are used for multivariate modeling. Eighteen diamond-mineral mixtures are used to derive Raman cross-section proxies. Mineral abundance proportions are predicted for the binary mineral-mineral mixtures with known mineralogical content to evaluate the efficacy of the two quantitative methods. Technique performance is mineral dependent. The root mean square error for unseen predictions (RMSE-P) using Raman cross-section proxies ranges from ±3.2–17.0 vol%. For the multivariate models, the cross-validated root mean square error (RMSE-CV) ranges from ±8.8 to 26.2 vol%. Although these error estimates are not directly comparable, they provide the most accurate error estimate currently available. Different scenarios may favor the use of one or the other of the two quantitative methods. This work provides fundamental groundwork that can be applied to common rock-forming minerals on terrestrial planets, including Mars. Quantification of mineral abundances aids in answering critical geologic questions related to ancient primary and altered rocks as well as planetary processes and conditions.

Keywords: Modal mineralogy; Raman spectroscopy; Raman cross-section

Acknowledgments and Funding

We thank Alian Wang for her feedback as a member of the dissertation committee that reviewed this work. We are grateful to the reviewers whose comments improved the manuscript. We thank the Massachusetts Space Grant Consortium for initial funding of this project and NASA SSERVI funding from the RIS4E and RISE2 nodes for subsequent support.

  1. Data Availability

    All Raman spectral data, compositional EMPA data, and quantitative model information (parameters, prediction values, and errors) are archived in an external data repository on Zenodo (Breitenfeld et al. 2024).

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Received: 2023-10-13
Accepted: 2024-04-14
Published Online: 2025-01-18
Published in Print: 2025-01-29

© 2025 Mineralogical Society of America

Articles in the same Issue

  1. Thermoelasticity of phase D and implications for low-velocity anomalies and local discontinuities at the uppermost lower mantle
  2. Plastic deformation of dry, fine-grained olivine aggregates under high pressures
  3. Raman Match: Application for automated identification of minerals from Raman spectroscopy data
  4. Estimating modal mineralogy using Raman spectroscopy: Multivariate analysis models and Raman cross-section proxies
  5. The olivine-spinel- aSiO2melt  (OSaS) oxybarometer: A new method for evaluating magmatic oxygen fugacity in olivine-phyric basalts
  6. The transition of the magma plumbing system of Tianchi shield-forming basalts, Changbaishan Volcanic Field, NE China: Constraints from dynamic Fe-Mg diffusion modeling in olivine
  7. Arsenic in pyrite acts as a catalyst for dissolution-reprecipitation reaction and gold remobilization
  8. In-situ and ex-situ experimental investigation on the chalcopyrite replacement in saline solution at 310–365 °C and 15–25 MPa
  9. Cassiterite and Sn mineralization in the giant Bayan Obo Fe-Nb-REE deposit, Northern China
  10. Enrichment and fractionation of rare earth elements (REEs) in ion-adsorption-type REE deposits: Constraints of an iron (hydr)oxide-clay mineral composite
  11. Mineral precipitation sequence from multi-stage fluids released by eclogite during high-pressure metamorphism
  12. Miyake-jima anorthite: A lunar crustal material analog
  13. Mushroom-shaped growth of crystals on the Moon
https://doi.org/10.2138/am-2023-9224
Keywords for this article
Modal mineralogy; Raman spectroscopy; Raman cross-section

Articles in the same Issue

  1. Thermoelasticity of phase D and implications for low-velocity anomalies and local discontinuities at the uppermost lower mantle
  2. Plastic deformation of dry, fine-grained olivine aggregates under high pressures
  3. Raman Match: Application for automated identification of minerals from Raman spectroscopy data
  4. Estimating modal mineralogy using Raman spectroscopy: Multivariate analysis models and Raman cross-section proxies
  5. The olivine-spinel- aSiO2melt  (OSaS) oxybarometer: A new method for evaluating magmatic oxygen fugacity in olivine-phyric basalts
  6. The transition of the magma plumbing system of Tianchi shield-forming basalts, Changbaishan Volcanic Field, NE China: Constraints from dynamic Fe-Mg diffusion modeling in olivine
  7. Arsenic in pyrite acts as a catalyst for dissolution-reprecipitation reaction and gold remobilization
  8. In-situ and ex-situ experimental investigation on the chalcopyrite replacement in saline solution at 310–365 °C and 15–25 MPa
  9. Cassiterite and Sn mineralization in the giant Bayan Obo Fe-Nb-REE deposit, Northern China
  10. Enrichment and fractionation of rare earth elements (REEs) in ion-adsorption-type REE deposits: Constraints of an iron (hydr)oxide-clay mineral composite
  11. Mineral precipitation sequence from multi-stage fluids released by eclogite during high-pressure metamorphism
  12. Miyake-jima anorthite: A lunar crustal material analog
  13. Mushroom-shaped growth of crystals on the Moon
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