============= Programming ============= doiBibtex ======================= `External link `_ A bash script (with python backend) to get the `bibtex` entry for a given DOI string. This module uses requests package to get the bibliographic information as bib entry and the output is printed in the terminal. (Designed for use in a unix/linux based terminal environment.) RamanSpec_BasicOperations ================================ `External link `_ Ever expanding eet of functions/procedures in IgorPro for analysis of spectroscopic data where the target datasets are arranged as 1D or 2D arrays(waves in IgorPro's terminology). These functions are written in a general way to maximize applicability to various analyses. H2-PolarizabilityMatrixElements ======================================= `External link `_ Set of distance dependent data on polarizability together with FORTRAN and python programs for the interpolation (of polarizability over internuclear distance and wavelength) and computation of the matrix elements over rovibrational states covering :math:`J=0-15` and :math:`v=0-4` within the ground electronic state of :math:`H_{2}`, :math:`HD` and :math:`D_{2}`. This dataset is useful for calculating a wide variety of molecular properties (refractive indices, Kerr constants, etc.) and numerous spectroscopic studies. IntensityCalbr ====================================== `External link `_ This is a software repository containing programs implementing the procedure for obtaining wavelength-dependent sensitivity for the relative intensity calibration of Raman spectrometers. The present scheme is a multi-step procedure based on following three steps: (a) :math:`C_{0}(\nu)` : Correction for non-linear sampling of photons in the wavenumber scale. (b) :math:`C_{1}(\nu)` : Correction for channel-to-channel variation in the sensitivity of the spectrometer. (c) :math:`C_{2}(\nu)` : Final correction derived from Raman spectroscopic intensities (for which I have used :math:`H_{2}` and its isotopes, together with :math:`O_{2}`). where :math:`C_{0}(\nu)`, :math:`C_{1}(\nu)`, and :math:`C_{2}(\nu)` are three wavenumber dependent functions. The last correction, :math:`C_{2}(\nu)` , is derived from measured Raman intensities and I have used H2 and its isotopologues in the experiments. Even for ordinary spectrometers, for which gases like :math:`H_{2}` and :math:`O_{2}` cannot be measured, the :math:`C_{0}(\nu)` and :math:`C_{1}(\nu)` correction can be derived just from (*i*) wavenumber axis vector, and (*ii*) broadband emission spectrum of a tungsten lamp. Hence, this repository is very useful even for basic intensity calibration work. See this `jupyter notebook`_ on github. Notably, the :math:`C_{0}(\nu)` and :math:`C_{1}(\nu)` correction can account for up to 90% of the required intensity correction and can help alleviate many artifacts from acquired spectra. For precise calibration work (aiming for less then 10% error), this repository contains detailed programs for obtaining :math:`C_{2}(\nu)` correction from Raman intensity themselves. The relevant articles are : `Article 1 (anti-Stokes and fingerprint region) `_ PDFs: :download:`PDF (article) ` | :download:`PDF (SI) ` and `Article 2 (high wavenumber region) `_ with PDFs: :download:`PDF (article) ` | :download:`PDF (SI) `. Raman-Intensity-Approxmn-Test ====================================== `External link `_ This is a large dataset on static-polarizability of 12 diatomic molecules in their ground electronic states. The available dataset on polarizability is from four different *ab-initio* methods and was computed across a set of inter-nuclear distances. A module for solution of 1-D Schoredinger equation for obtaining the respective wavefunctions for a given potential energy curve and atomic masses is also included. This module called `diatomic` is written in python and uses collocation method for solution of the partial differential equation. The codes in this repository were used for the analysis of harmonic-oscillator approximation and its effect on the computed Raman intensities. See `article link `_ and PDFs : :download:`article ` , :download:`SI ` for more details. .. _jupyter notebook: https://github.com/ankit7540/IntensityCalbr/blob/master/PythonModule/determine_C0_C1_correction/Examples/Example_for_C0_C1.ipynb