Search Results for "spectra"

nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. The nmrshiftdb2 software is open source, the data is published under an open content license. The core of nmrshitdb2 are fully assigned spectra with raw data and peak lists (we have pure peak lists as well).

Over 1,000,000 page views per month. Jmol/JSmol is a molecular viewer for 3D chemical structures that runs in four independent modes: an HTML5-only web application utilizing jQuery, a Java applet, a stand-alone Java program (Jmol.jar), and a "headless" server-side component (JmolData.jar). Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other...

CPSeis is the open-source version of ConocoPhillips' former seismic processing system. Uses Fortran 90 and C/C++ layers for I/O. The new system was designed using an MPI-parallel model and works well on Linux clusters or on individual workstations.

Raman Data Search and Storage (RDSS) software was developed as an analytical tool for a fast and accurate identification of unknown minerals by comparison of their spectra with the indexed library of data. A search function was implemented to enable users to find a specific peak value. Using the asterisk character (*) as a placeholder for one or more unknown peak value(s), the software will return the best match(es). Besides the search utility by the Raman band positions, which was proven to be priceless in the interpretation of Raman spectra, the RDSS software gives the user the ability to display and inspect the Raman spectra quickly and very efficiently. ...

VMS Draw provides general utilities (e.g. normalization, conversion, and other manipulations of several spectra at the same time) and a flexible graphical user interface (GUI) for an easy use by non-specialists which allows a seamless flow of information between experimentally and theoretically oriented researchers. Finally, it permits effective interactions with other electronic structure codes [e.g., nuclear magnetic resonance (NMR), microwave] even if Gaussian 16 offers the widest set of methods for computational spectroscopy.

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 for radiation transport (based on EGSnrc toolkit) 4.dose assessment in human body exposed to radiations from nuclides in several common scenarios such as air exposure, water submersion, ground surface, internal ingestion or inhalation. 5. quick dosimetry and shielding computations. ...

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.

LiDSiM is a tool to estimate the possible influence of error-tolerant database searches and proteogenomic approaches on the amount of unidentified spectra and the ratios of taxonomic relationship of identified spectra in MS/MS studies of microbial proteomes. For more details about LiDSiM and its functioning, please see "Estimating the Computational Limits of Detection of Microbial Non-Model Organisms" Mathias Kuhring and Bernhard Y. Renard (http://onlinelibrary.wiley.com/doi/10.1002/pmic.201400598/abstract) PLEASE NOTE, it is recommended to read the paper and the readme.txt file before using LiDSiM.

MetaboLights is a database for Metabolomics experiments and derived information. The database is cross-species, cross-techniques and covers structures and reference spectra as well as biological roles, locations and concentrations.

The Gecko Hamaker open-source software project is a full implementation of the fully retarded Lifshitz formulations for isotropic and anisotropic plane-plane and cylinder-cylinder interactions with intervening interlayer materials, planar systems of up to 99 layers, and graded interfaces for the modeling of grain boundaries or other continuously changing systems, accompanied by a database of material optical properties spectra. The machine-readable optical property database is available for download and as a web service and makes available the full spectral optical properties of over 150 materials from both ab initio calculations and experimental measurements.

...The predicted spectra agreed partially with measured spectra. This software has a XML database which includes nuclear data for frequently used materials in NAA. Neutron Neutron cross section data from ‘‘ Tables for Neutron Activation Analysis’’ , photon cross section data from Berger and Hubbell’s XCOM photon cross sections database [ 2], and isotope decay from from Lund/LBNL database are included in this database.

Tools for mass spectrometry, especially for protein mass spectrometry and proteomics: Quantification tools, converters for Applied Biosystems (Q Star and Q Trap), calculation of in-silico fragmentation spectra, converter for Mascot result files

Adjusting PKL-Files derived from MS-experiments. The development of the project has been MOVED TO https://github.com/binfalse/adjustpkl

GOOD NEWS: The functionality provided by this utility is now part of Kicad itself. Well done Kicad team. Keep up the good work. ------ This utility takes an input DSN file, exported from Kicad for example, and enables the user to assign various thick

SPECTRa is a suite of tools that make it easier to get chemistry data into Open Data repositories.

PepArML: An unsupervised, model-free, combining peptide identification arbiter for tandem mass spectra via machine learning.

SOMMS is an analysis program for mass spectra intended for bio-informatics research. Its goal is to relate theoretical spectra with raw data. A previous version, accompanying an article published in Rapid Comm. in Mass Spectrometry, was written in Perl.

Manuelito is a Java tool for decrypting posttranslational modification (PTM) patterns of proteins based on MALDI mass spectrometry spectra. It was built for analysing the 'histone code' but it can be applied to any other highly modified protein.

Feature extraction toolkit based on a wavelet multiscale vision model. Includes 1D signal processing sample application for line identification and classification of astronomical spectra.

A tool for visualizing and analysis mass spectrometric spectra and peaklists.