|
1 | | -nmrglue 0.1 |
| 1 | +nmrglue 0.2 |
2 | 2 | =========== |
3 | 3 |
|
4 | | -This is the first public release of nmrglue. Please feel free to test it and |
5 | | -provide feedback. For install instructions please see INSTALL.txt |
6 | | - |
7 | 4 | What is nmrglue? |
8 | 5 | ---------------- |
9 | 6 |
|
10 | | -nmrglue is a Python module accessing a number of common NMR file formats in |
11 | | -python as numpy array objects and a python dictionary of spectral parameters. |
12 | | -nmrglue provides functions to read, writing, process and convert Bruker, |
13 | | -NMRPipe, Sparky, Varian, and its own internal file format. |
| 7 | +nmrglue is a module for working with NMR data in Python. When used with the |
| 8 | +numpy, scipy, and matplotlib packages nmrglue provides a robust interpreted |
| 9 | +environment for processing, analysing, and inspecting NMR data. |
| 10 | + |
| 11 | +What can nmrglue do? |
| 12 | +-------------------- |
| 13 | + |
| 14 | +nmrglue has the ability to read, write and convert between a number of common |
| 15 | +NMR file formats including Varian, Bruker, NMRPipe, and Sparky files. The |
| 16 | +files, which are represented in python as dictionaries of spectral parameters |
| 17 | +and Numpy array objects, can be easily examined, modified and processed as |
| 18 | +desired. |
| 19 | + |
| 20 | +nmrglue provides a number of common functions for processing NMR data such as |
| 21 | +apodization, spectral shifting, Fourier and other transformations, baseline |
| 22 | +smoothing and flattening, and linear prediction. In addition new processing |
| 23 | +schemes can be implemented easily using the nmrglue provided functions and the |
| 24 | +multitude of numerical routines provided by the Numpy and Scipy packages. |
| 25 | + |
| 26 | +When used in conjunction with the matplotlib (or other) python plotting |
| 27 | +library nmrglue can be used to create publication quality figures of NMR |
| 28 | +spectrum or examine data interactively. |
14 | 29 |
|
15 | | -Where to get it |
16 | | ---------------- |
| 30 | +nmrglue can be used to analysis NMR data, with routines to perform peak |
| 31 | +picking, multidimensional lineshape fitting (peak fitting), and peak |
| 32 | +integration. New analysis methods can be rapidly developed and tested in |
| 33 | +Python or by integrating Fortran and C/C++ code. |
17 | 34 |
|
18 | | -Information on nmrglue can be found at code.google.com/p/nmrglue. The website |
19 | | -contains links to detailed documentation, code examples, and links to sample |
20 | | -data. |
| 35 | +Citing nmrglue |
| 36 | +-------------- |
21 | 37 |
|
22 | | -Requirements |
23 | | ------------- |
| 38 | +The article describing nmrglue is still in preparation. For the time being |
| 39 | +please cite nmrglue as: |
24 | 40 |
|
25 | | -nmrglue requires python 2.6, numpy 1.3.0 or later, scipy 0.7 or later and |
26 | | -h5py 1.2 or later if reading and writing to the glue format is desired. |
| 41 | +J. J. Helmus and C.P. Jaroniec, nmrglue, http://code.google.com/p/nmrglue, The |
| 42 | +Ohio State University. |
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