Quantitative Raman spectroscopy: Challenges, shortfalls, and solutions—Application to calcium silicate glasses
-
F. Herzog
and
V.P. Zakaznova-Herzog
Abstract
This paper focuses on the determination of the speciation in calcium-silicate glasses from Raman spectra and describes in detail the statistical method to determine quantitatively the speciation from collected spectra. We developed a novel statistical method employing optimization technique to determine the number of active species and partial spectral contributions for overlapped spectra. This method allows deconvoluting overlapping spectra from spectral data such as UV-vis, Raman, X-ray, photoelectron spectroscopy (XPS), or other. We treat spectral methods that have absolute and relative information. By viewing the data as noisy or uncertain, we put all steps to deconvolute spectral data on a unified statistical approach, which allows to model spectral data with more realism. The suggested method enables us to calculate from overlapping spectra directly the individual contributions of each active component (species) present in the system without making any assumptions on the shape or peak positions of the components in individual spectra.
To determine quantitatively the speciation in calcium silicate glasses, we have collected Raman spectra of the glasses in the range of 45 to 52 mol% SiO2. The spectra are strongly overlapped, and therefore, cannot be directly deconvoluted. Therefore, spectra were deconvoluted using our statistical approach. This lead to the discovery of partial spectra, which can be attributed to contributions of three different species. In addition, we have determined the equilibrium constant for the reaction
2Q2 ↔ Q1 + Q3 (1)
where logK2 is found to be 1.15 ± 0.1, being in good agreement with available NMR study.
© 2015 by Walter de Gruyter Berlin/Boston
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Articles in the same Issue
- Comparative in situ X-ray diffraction study of San Carlos olivine: Influence of water on the 410 km seismic velocity jump in Earth’s mantle
- Visualizing trace element distribution in quartz using cathodoluminescence, electron microprobe, and laser ablation-inductively coupled plasma-mass spectrometry
- Krotite, CaAl2O4, a new refractory mineral from the NWA 1934 meteorite
- Translation interface modulation in NC-pyrrhotites: Direct imaging by TEM and a model toward understanding partially disordered structural states
- Crystal chemistry of Ti-rich fluorophlogopite from Presidente Olegario, Alto Paranaíba igneous province, Brazil
- First-principles study of diffusion and viscosity of anorthite (CaAl2Si2O8) liquid at high pressure
- Aluminous and alkali-deficient tourmaline from the Singhbhum Shear Zone, East Indian shield: Insight for polyphase boron infiltration during regional metamorphism
- Effect of lactate, glycine, and citrate on the kinetics of montmorillonite dissolution
- Acid neutralization by dissolution of alkaline paper mill wastes and implications for treatment of sulfide-mine drainage
- Fast ion conduction character and ionic phase-transition in silver sulfosalts: The case of fettelite [Ag6As2S7][Ag10HgAs2S8]
- Structure of walstromite, BaCa2Si3O9, and its relationship to CaSiO3-walstromite and wollastonite-II
- Cathodoluminescence properties and trace element signature of hydrothermal quartz: A fingerprint of growth dynamics
- Formation conditions for triple-chain silicates
- In situ determination of the spinel–post-spinel transition in Fe3O4 at high pressure and temperature by synchrotron X-ray diffraction
- PVT equation of state of epsilon iron and its densities at inner core conditions
- Pressure-induced structural phase transition of the iron end-member of ringwoodite (g-Fe2SiO4) investigated by X-ray diffraction and Mössbauer spectroscopy
- Non-bridging oxygen and high-coordinated aluminum in metaluminous and peraluminous calcium and potassium aluminosilicate glasses: High-resolution 17O and 27Al MAS NMR results
- The crystal structure of δ-Al(OH)3: Neutron diffraction measurements and ab initio calculations
- Electrical properties of natural and synthetic nano-crystalline MgTiO3 geikielite at mantle pressure and temperature conditions
- Density measurement of liquid FeS at high pressures using synchrotron X-ray absorption
- Cranswickite MgSO4·4H2O, a new mineral from Calingasta, Argentina
- Ambrinoite, (K,NH4)2(As,Sb)8S13·H2O, a new mineral from Upper Susa Valley, Piedmont, Italy: The first natural (K,NH4)-hydrated sulfosalt
- Single-crystal Raman spectroscopy of natural schafarzikite FeSb2O4 from Pernek, Slovak Republic
- Nomenclature of the tourmaline-supergroup minerals
- Quantitative Raman spectroscopy: Challenges, shortfalls, and solutions—Application to calcium silicate glasses
- Icosahedrite, Al63Cu24Fe13, the first natural quasicrystal
- Sulfides from martian and lunar basalts: Comparative chemistry for Ni, Co, Cu, and Se
