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Infrared Optical Functions of Water Retrieved Using Attenuated Total Reflection Spectroscopy.

ABSTRACT: Comprehensive modeling of non-polarized infrared attenuated total reflection spectrum based on Fresnel equations and wavenumber-dependent dielectric function models of isotropic materials is shown to be a suitable and easy methodology to retrieve optical functions. The scheme is completely general and can be used even for strong dispersion and absorption resonances. Attenuated total reflection spectra in liquid water, measured in the spectral region 100-4400 cm^-1 with diamond and germanium as internal reflection elements, were used to illustrate and evaluate the method. The refractive index of water computed from the dispersion analysis is critically compared with literature data.

SUBMITTER: Vieira LG

PROVIDER: S-EPMC9903249 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature

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Infrared Optical Functions of Water Retrieved Using Attenuated Total Reflection Spectroscopy.

Vieira Luis G LG

Applied spectroscopy 20221005 2

Comprehensive modeling of non-polarized infrared attenuated total reflection spectrum based on Fresnel equations and wavenumber-dependent dielectric function models of isotropic materials is shown to be a suitable and easy methodology to retrieve optical functions. The scheme is completely general and can be used even for strong dispersion and absorption resonances. Attenuated total reflection spectra in liquid water, measured in the spectral region 100-4400 cm<sup>-1</sup> with diamond and germ ...[more]

PMID: 36085565

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Project description:BackgroundJapanese knotweed (Reynoutria japonica var. japonica), a problematic invasive species, has a wide geographical distribution. We have previously shown the potential for attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy and chemometrics to segregate regional differentiation between Japanese knotweed plants. However, the contribution of environment to spectral differences remains unclear. Herein, the response of Japanese knotweed to varied environmental habitats has been studied. Eight unique growth environments were created by manipulation of the red: far-red light ratio (R: FR), water availability, nitrogen, and micronutrients. Their impacts on plant growth, photosynthetic parameters, and ATR-FTIR spectral profiles, were explored using chemometric techniques, including principal component analysis (PCA), linear discriminant analysis, support vector machines (SVM) and partial least squares regression. Key wavenumbers responsible for spectral differences were identified with PCA loadings, and molecular biomarkers were assigned. Partial least squared regression (PLSR) of spectral absorbance and root water potential (RWP) data was used to create a predictive model for RWP.ResultsSpectra from plants grown in different environments were differentiated using ATR-FTIR spectroscopy coupled with SVM. Biomarkers highlighted through PCA loadings corresponded to several molecules, most commonly cell wall carbohydrates, suggesting that these wavenumbers could be consistent indicators of plant stress across species. R: FR most affected the ATR-FTIR spectra of intact dried leaf material. PLSR prediction of root water potential achieved an R2 of 0.8, supporting the potential use of ATR-FTIR spectrometers as sensors for prediction of plant physiological parameters.ConclusionsJapanese knotweed exhibits environmentally induced phenotypes, indicated by measurable differences in their ATR-FTIR spectra. This high environmental plasticity reflected by key biomolecular changes may contribute to its success as an invasive species. Light quality (R: FR) appears critical in defining the growth and spectral response to environment. Cross-species conservation of biomarkers suggest that they could function as indicators of plant-environment interactions including abiotic stress responses and plant health.

Project description:Meningiomas are the commonest types of tumours in the central nervous system (CNS). It is a benign type of tumour divided into three WHO grades (I, II and III) associated with tumour growth rate and likelihood of recurrence, where surgical outcomes and patient treatments are dependent on the meningioma grade and histological subtype. The development of alternative approaches based on attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy could aid meningioma grade determination and its biospectrochemical profiling in an automated fashion. Herein, ATR-FTIR in combination with chemometric techniques is employed to distinguish grade I, grade II and grade I meningiomas that re-occurred. Ninety-nine patients were investigated in this study where their formalin-fixed paraffin-embedded (FFPE) brain tissue samples were analysed by ATR-FTIR spectroscopy. Subsequent classification was performed via principal component analysis plus linear discriminant analysis (PCA-LDA) and partial least squares plus discriminant analysis (PLS-DA). PLS-DA gave the best results where grade I and grade II meningiomas were discriminated with 79% accuracy, 80% sensitivity and 73% specificity, while grade I versus grade I recurrence and grade II versus grade I recurrence were discriminated with 94% accuracy (94% sensitivity and specificity) and 97% accuracy (97% sensitivity and 100% specificity), respectively. Several wavenumbers were identified as possible biomarkers towards tumour differentiation. The majority of these were associated with lipids, protein, DNA/RNA and carbohydrate alterations. These findings demonstrate the potential of ATR-FTIR spectroscopy towards meningioma grade discrimination as a fast, low-cost, non-destructive and sensitive tool for clinical settings. Graphical abstract Attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy was used to discriminate meningioma WHO grade I, grade II and grade I recurrence tumours.

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Infrared Optical Functions of Water Retrieved Using Attenuated Total Reflection Spectroscopy.

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Infrared Optical Functions of Water Retrieved Using Attenuated Total Reflection Spectroscopy.

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