Results for: spectroscopy

... chemistry programs. Files can be transferred directly from several databases, including RCSB, EDS, NCI, PubChem, and MaterialsProject. Multiple files can be loaded and compared. A rich scripting language and a well-developed web API allow easy customization of the user interface. Features include interactive animation and linear morphing. Jmol interfaces well with JSpecView for spectroscopy, JSME for 2D->3D conversion, POV-Ray for images, and CAD programs for 3D printing (VRML export).

JSmol is the extension of the Java-based molecular visualization applet Jmol (jmol.sourceforge.net) as an HTML5 JavaScript-only web app. It can be used in conjunction with the Java applet to provide an alternative to Java when the platform does not support that (iPhone/iPad) or does not support applets (Android). Used in conjunction with the Jmol JavaScript Object (http://wiki.jmol.org/index.php/Jmol_Javascript_Object), JSmol seamlessly offers alternatives to Java on these non-Applet...

The JSpecView Project initially provided JAVA applets for the display of JCAMP-DX and AnIML/CML spectral files. The source and binary files are available via the Code (sourceforge SVN) and Files menu options. See the WIKI pages (Hosted Apps) for more detail. Since October 2013, JSmol now incorporates a HTML5/JavaScript version of this project

SIVIC is an open-source, standards-based software framework and application suite for processing and visualization of DICOM MR Spectroscopy data. Through the use of DICOM, SIVIC aims to facilitate the application of MRS in medical imaging studies.

Raman Tool Set has been developed as a user-friendly free software for processing and analysis of Raman spectra and spectroscopy data. RamanToolSet offers the following functions for processing: - scaling spectra - offset spectra - cut spectra - averaging spectra - smoothing spectra - normalizing spectra - background subtraction - polynomial subtraction The following analytical tools have been implemented: - Principal Component Analysis (PCA) - Clustering analysis - Extended Multiplicative...

Raman baseline correction algorithm specifically designed with the needs of in vivo Raman spectroscopy in mind. It handles irregularly shaped, strong fluorescent baselines and works fine with very low signal to noise ratio.

A computer program for a fast and accurate determination of Sb/(Sb+As) content ratio in the tetrahedrite-tennantite and bournonite-seligmannite solid solution series by at least one spectral parameter (band position or relative intensity) of their Raman spectra.

PyCosmic is a tool to detect and clean single images from the disturbing cosmic ray hits. It was designed and tested specifically for CALIFA and other fiber-fed integral-field spectroscopy dataset. It is written in Python and can be executed from the command line. New release is version v0.5. Updated to be compatible with numpy version 1.12. New release is version v0.4. It's now compatible with astropy for fits I/O and computation time is reduced by a factor of 2.

Spectral-SpecPro helps with the manipulation of optical spectroscopy data. Spectral takes files produced by Jasco instruments (uv-vis absorbance, fluorescence, circular dichroism readings as a function of wavelength, temperature, or time) and facilitates basic operations such as unit conversion (CD spectra), conversion into the format taken by CDPro (estimation of secondary structure; CD spectra), scatter correction (absorbance spectra), smoothing, re-sampling of the x-axis, and generic...

ThiMeT v1.0 Thickness Measurement Tool for SRIM ThiMeT is a code for thickness calculation using SRIM (www.srim.org) stopping power values. ThiMeT code also can be used for the determination of the required thickness for energy degraders which are needed for nuclear reactions. ThiMeT calculation is very easy and quick compared to the TRIM code calculation. Please cite ThiMeT code as C. YALÇIN, “Thickness measurement using alpha spectroscopy and SRIM”, J. Phys.: Conf. Ser. 590, 012050 (2015...

NESSY is an open source software to analyse NMR relaxation dispersion data of either CPMG or R1p (R1rho) dispersion experiments. The graphical interface enables simple management of large experimental data sets and simple and automated analysis. NESSY automatically calculates effective transverse relaxation rate (R2eff) and performs model selection between different relaxation dispersion models.

RadiationHelper is a data analysis tool for : 1. gross alpha and beta radiation measurement and detector calibration using experimental data (counts acquired by alpha-beta devices). 2. gamma spectroscopy measurements and detector calibration using experimental data (spectra acquired by acquisition software such as Assayer, Gamma Vision, Maestro) 3. gross alpha,beta, gamma detector efficiencies and gamma peak efficiency can be theoretical computed using Monte-Carlo simulation technique...

Blueprint XAS is a Matlab-based suite designed for the processing and analysis of near-edge x-ray absorption spectroscopy (XAS) data. The suite is designed primarily to assist users in exploring reasonable fit solutions while minimizing user bias.

Software suite for digital time differential perturbed gamma-gamma angular correlation (PAC) spectrometers as described here: http://dx.doi.org/10.1063/1.3455186

PAScual is a data analysis suite for Positron Annihilation Lifetime Spectroscopy (PALS).

... of methods for computational spectroscopy.

PyVib2 is a program for analyzing vibrational motion and vibrational spectra. It is an open source "all-in-one" solution for scientists working in the field of vibrational spectroscopy (Raman and IR) and vibrational optical activity (ROA and VCD).

Nanopuller by Konrad Pawlak and Janusz Strzelecki http://dx.doi.org/10.1016/j.ultramic.2016.01.008 http://www.biofizyka.fizyka.umk.pl/ Laboratory made AFM force spectroscopy setups were present in milestone single molecule experiments and there is a growing number of groups using such equipment even though the commercial setups are nowadays widely available. The ability to tailor the setup accordingly to particular application is an advantage that makes the effort necessary for construction...

Protein-protein interactions (PPIs) are crucial for understanding the signaling and disease mechanisms in a cell. In the present work, we have developed a new approach to explore the energy landscape of protein-protein interactions by employing a rapid modified DFT-D approach using the atomic coordinates obtained from X-ray and NMR spectroscopy data. The distance energy plots of contact residues in the interacting regions of several experimentally validated protein-protein complexes were...

A tool for visualisation and analysis of STM and STS results. Currently supports RHK, WinSPM, Nanonis and Createc file formats. Other formats can be added. Tools are made available by plugins and are currently focused on spectroscopy manipulation.

A simple Windows application for data of atomic force spectroscopy (force-distance curves) analysis. It is adopted for Veeco/Bruker Picoforce file format, but it is possible to use it for analysis of txt-table data.

xylib is a portable library for reading x-y data from powder diffraction, spectroscopy and other experimental methods. Supported formats: VAMAS, pdCIF, Bruker, Philips, Rigaku DAT, Sietronics CPI, DBWS/DMPLOT, Koalariet XDD and others.

..., and graph smoothing. FABS was designed with students in mind, as a way to help high schoolers and undergraduates learn about spectroscopy without paying for expensive equipment and software. Accompanying this software is a hardware design, which can be used as a bare-bones spectrometer that will provide quantitative absorption and fluorescence emission spectra at an extremely low cost. It uses only materials that many people can find around their home.

GSim - free software tool for visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra.

We present a Monte Carlo static light migration model (Endo-MCML) to simulate endoscopic optical spectroscopy for tubular organs such as esophagus and colon or organs lying behind tubular organs like prostate. Differ from the well-known multi-layered slab tissue model (MCML), our model employs multi-layered hollow cylinder which emitting and receiving light both from the inner boundary to meet the conditions of endoscopy. Inhomogeneous sphere can also be added in tissue layers to model cancer...