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Raman intensities in molecular spectra are usually computed within double harmonic approximation. This procedure relies on treating a vibrating molecule as a collection of harmonic oscillators and ...

Biochemical analysis of living systems such as single cells benefits greatly from the label-free and low-invasive molecular mapping with Raman microspectroscopy. Sets of Raman spectra at different spatial points are analyzed to generate Raman molecular maps corresponding to specific chemical species. However, human error and subjective data analysis can be technical issues that limit interpretation and its validity. Here, we present an objective data analysis scheme for postprocessing large data sets of Raman spectra for molecular mapping of living cells. The process comprises three steps: (i) Denoising the spectral data set using low-rank approximation; (ii) obtaining an objective background from data points outside the target cell; (iii) subtracting the thus obtained background using Hypothetical Addition Multivariate Analysis with Numerical Differentiation (HAMAND) via an automatically determined coefficient. Through the present analysis, minor Raman peaks, as indiscernible as they are, can be identified and precisely mapped. We demonstrate a quantitative discussion of cellular components after extracting contributions only from a single target cell from a Raman mapping image where multiple cells or parts of other cells are present. This work opens an improved analysis workflow for accurate spectroscopic analysis of living cells with the advantage of identifying minor Raman peaks unambiguously.

Raman intensities in molecular spectra are usually computed within double harmonic approximation. This procedure relies on treating a vibrating molecule as a collection of harmonic oscillators and ...

Set of data on polarizability and a python program for the interpolation (of wavelength dependent polarizability) and computation of the matrix elements(for rovibrational states) for molecular hydr...

Wavenumber and intensity calibration of a Raman spectrometer is performed utilizing pure rotational Raman bands ((Δν = 0, ΔJ = ± 2)) of H2, HD, D2 and vibration-rotation Raman bands ((Δν = 1, ΔJ = ± ...

Raman spectra of hydrogen-bonded water oligomers are resolved from concentration-dependent Raman spectra of tetrahydrofuran(THF)–water binary solutions with the use of multivariate curve resolution w....

We report an exhaustive compilation of wavelength-dependent matrix elements over the mean polarizability (α¯) and polarizability anisotropy (γ) operators for th

Raman intensities in molecular spectra are usually computed within double harmonic approximation. This procedure relies on treating a vibrating molecule as a collection of harmonic oscillators and ...

Temporal stability of the band positions and Raman intensities in series of spectra acquired over tens of hours was studied. The Raman spectrometer operated in a typical air-conditioned laboratory. S...

Procedures (for IgorPro) to perform operations needed in day to day analysis of spectroscopic data. For example, Raman or infrared spectra where the data is structured as array of 1-D or 2-D waves....

Technical notes on spectroscopy and data analysis by Ankit Raj