Abstract. The accurate determination of Raman cross sections is challenging for multiple reasons, the major one being the incomplete intensity calibration

Using a crystal as an atomic-scale interferometer enables direct visualization of local atomic arrangements

Abstract. Herein, we report a metal–metal interaction–driven strategy for constructing extended tin chains without relying on preorganized ligand framework

New measurements advance our understanding of chemical reactions at the atomic scale and could shape our ability to optimize them

Passing an electric current through a cup of joe reveals strength and roast level

Self-assembled vesicles with structured (tetrahedral order with strong hydrogen bonds) interstitial water are reported. The vesicles, known as MCsome, are assembled from metal carbonyl compounds, FpR ...

Arctic sea ice has shrunk to a tie for its lowest winter peak on record

Aqueous media acts as a functional component for the metal carbonyl vesicles (MCsome) assembled from FpC3Bithiophene (Fp: (Cp)Fe(CO)2(PPh3), C3: propy…

The mountains have always been part of our lives. But now they pose a new threat and we need to take action. This is Saúl’s story

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 ...

Intensity calibration procedure for spectrometers using multichannel detectors using spectroscopic intensity ratios as standards. (This is for relative intensity calibration and data from all avai...

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 = ± ...

Python module implementing the collocation method for 1D ro-vibrational Schroedinger equation. This repo also includes datasets on ro-vibrational wavefunctions and polarizabilities of 12 diatomic m...