Nmr Spectra

CHEMIX School is an educational tool for learning chemistry. It is geared toward college-level chemistry, but is also appropriate for high-school students, chemists, and teachers. It is equipped with a periodic table containing history, 19 physical properties + number of stable isotopes,...

Have you been longing for an NMR software as stylish as the iMac, as intuitive as the iPod, as resourceful as iLife and as cheap as iWork?Fast, interactive and perfectly integrated with Tiger?Look no further.iNMR is the only NMR software written for Mac OS X.While others say: ;running on' we say:...

The package generates a feature table from a batch of LC/MS spectra in .cdf format. Instructions: http://www.sph.emory.edu/apLCMS/ References Bioinformatics. 25(15):1930-36. BMC Bioinformatics. 11:559.


Platforms: Windows, Mac, BSD

cnsFace is a GUI for the Crystallography and NMR System.


Platforms: Windows, Mac, Linux

GaussSum parses the output of ADF, GAMESS, GAMESS-UK, and Gaussian to extract useful information: progress of geometry optimisation, UV/IR/Raman spectra, MO contributions and more.


Platforms: Windows, Mac, BSD, Linux

Janocchio is an application or applet for viewing 3D molecular structures and calculating NMR couplings and NOEs


Platforms: Windows, Mac, Linux

jVisualizer is a graphical tool to visualize and analyse first-order coppling patterns found in NMR-spectroscopy; additional you can type in chemical shifts from an experiment to calculate coupling constants


Platforms: Windows, Mac, Linux

LutefiskXP is ANSI C compliant software used to perform de novo peptide sequencing from tandem mass spectra.


Platforms: Windows, Mac, Solaris

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.


Platforms: Windows, Mac, Linux

peak-o-mat is a curve fitting program aimed at the fast and easy fitting of spectroscopic data, especially if you face a large amount of similar spectra.


Platforms: Windows, Mac, Linux

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


Platforms: Mac, BSD, Linux

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


Platforms: Windows, Mac, Linux

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).


Platforms: Windows, Mac, Linux

Wattos is a collection of mostly Java programs for Structural Biology and NMR Spectroscopy. It's programs analyze, annotate, parse, archive, and disseminate experimental NMR data deposited by authors world wide into the PDB and BMRB.


Platforms: Windows, Mac, Linux

Gabedit is a Graphical User Interface to Gamess-US, Gaussian, Molcas, Molpro, MPQC and Q-Chem computational chemistry packages.Gabedit includes graphical facilities for generating keywords and options, molecule specifications and their input sections for even the most advanced calculation...


Platforms: *nix, C/C++, BSD

This article consists of a brief discussion of the energy density over time or frequency that is obtained with the wavelet transform. Also an efficient algorithm is suggested to calculate the continuous transform with the Morlet wavelet. The energy values of the Wavelet transform are compared...


Platforms: Matlab

This tool enhances signal detection for broad-mass TOF spectra by accounting for changing peak width and providing peak-shape-dependent filtering capabilities. A set of input TOF spectra is processed to produce aligned peak list and array of corresponding signal intensities. Signal processing...


Platforms: Matlab

FORTRAN code provided in Xingguo Pan's 2002 dissertation entitled "Coherent Rayleigh-Brillouin Scattering" was converted to .m and is provided here. Both s6 and s7 models are provided. The code is validated


Platforms: Matlab

This program estimates the background (or baseline) of optical spectra by the polynomial minimizing a cost function. If the cost function was quadratic, the solution is the least squares estimation, which is not appropriate in this problem. Instead, we need to use of non-quadratic cost function...


Platforms: Matlab

When a large number of samples is analyzed by mass spectrometry instrument, a common issue is the multiple spectra peaks alignment. In fact, the statistical analysis generally requires a data matrix, easily to import from a file to the software. Furthermore, in a multiple mass spectrometry...


Platforms: Matlab