Nmr Spectra

This m-file plots a NMR coupling diagram from coupling constants and number of splits (only 1/2-spin nuclei). Useful for educational purposes.Example: plotcoupling([8,2],[3,1])Produces a plot with the coupling constants 8 and 2 Hz, splitted three and one times, respectively.The screenshot is made...

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.

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

Two main functions are used to open VMS files containing spectra (VMS_SP_READ) and images (VMS_IM_READ) in MATLAB.Additional function REVERPLOT.M plots XPS spectra with reverse Binding energy scale.Additional function IMAGE_RESHAPE converts an image in form of column into a matrix.


Platforms: Matlab

matplotlib is a python 2D plotting library which produces publication quality figures in a variety of hardcopy formats and interactive environments across platforms. matplotlib can be used in python scripts, the python and ipython shell (ala matlab or mathematica), web application servers, and...


Platforms: Windows, Mac, *nix, Python, BSD Solaris

ABSTRANS Convert spectral absorbance to transmitanceTRANSABS Convert spectral transmitance to absorbanceSNV Standard Normal VariateSAVGOL Savitsky-Golay smoothing and differentiationNORMALIZ Normalize matrix rows dividing by its normNORMXAS Normalize XAS spectra to absorbance range from 0 to 1MSC...


Platforms: Matlab

*** 50% off sale for a limited time! *** SkyEater SPECTRA is a polyphonic synthesizer. Just drag your mouse on the canvas to adjust the amplitude of harmonics. SPECTRA has two stompboxes (reverb and tremolo). SPECTRA is designed for


Platforms: Mac

Stacked plots are commonly seen in NMR spectroscopy. They often illustrate the evolution of spectra with time or some other parameter. There are several (somewhat equivalent) methods to produce such plots in Matlab. This function serves as a common interface to these various methods. Certainly...


Platforms: Matlab

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

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

These files are subroutines for importing and exporting files in the file format used by the Internet Site for European Strong-Motion Data (http://www.isesd.cv.ic.ac.uk). Raw_in imports uncorrected acceleration time-histories in ISESD format, Raw_out exports uncorrected acceleration...


Platforms: Matlab

Web-based Electronic Laboratory Notebook (ELN) with integrated Chemical Inventory by the group of Prof. Goossen (TU Kaiserslautern, Germany), based on PHP/MySQL. Allows (sub-)structure search, reaction planning, management of spectra and literature.


Platforms: Windows, Mac, Linux

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


Platforms: Mac, BSD, 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. Features . Convolute UV-Vis spectrum . IR and Raman visualization


Platforms: *nix

Allows you to see FITS files right into your Finder, without opening the file. It automatically generates on-the-fly a colorized header, with images and/or spectra below. It supports multi-extension FITS files. Even better, it detects ESO keywords, and build automatic links to the proposal...


Platforms: Mac

X! Tandem open source is software that can match tandem mass spectra with peptide sequences, in a process that has come to be known as protein identification. This software has a very simple, sophisticated application programming interface (API): it simply takes an XML file of instructions on...


Platforms: Mac

A little program that makes it easy to view and compare filters, fluorescent proteins and dyes for biological applications. It allows you to display up to 6 different spectra at the same time. The database is frequently updated, and the functionality of the program will be extended now and then.


Platforms: Mac

MIDAS 2010 is a package developed in the Canadian Light Source for 2D spectroscopic analysis and data exploration of time resolved infrared spectra.Features:- calculate and plot synchronous and asychronous 2D spectra, and one dimensional slices- design and apply filtersFor further information and...


Platforms: Matlab

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


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