EASY-GOING deconvolution (EGdeconv) is a fast and accurate fit program for deconvolution of one-dimensional solid-state quadrupole NMR spectra of powdered materials. Computational costs of the synthesis of theoretical spectra are reduced by the use of libraries containing simulated time/frequency domain data. These libraries are calculated once and with the use of second-party simulation software to ensure a maximum flexibility and accuracy with respect to experimental conditions. EGdeconv is equipped with evolutionary algorithms that provide robust many-parameter fitting and offers efficient parallellised computing. The program supports quantification of relative chemical site abundances and (dis)order in the solid-state by incorporation of (extended) Czjzek and order parameter models.
NEW: The EASY-GOING deconvolution (EGdeconv) program is extended to enable fast and automated fitting of multiple quantum magic angle spinning (MQMAS) spectra guided by evolutionary algorithms. We implemented an analytical crystallite excitation model for spectrum simulation. Currently these efficiencies are limited to two-pulse and z-filtered 3QMAS spectra of spin 3/2 and 5/2 nuclei, whereas for higher spin-quantum numbers ideal excitation is assumed. The analytical expressions are explained in full to avoid ambiguity and facilitate others to use them. The EGdeconv program can fit interaction parameter distributions. It currently includes a Gaussian distribution for the chemical shift and an (extended) Czjzek distribution for the quadrupolar interaction. We provide three case studies to illustrate EGdeconv capabilities for fitting MQMAS spectra.
The package consists of the following files:
| EGdeconvPackage2.70-14.04 | The full self extracting and installing package, containing all the files, two examples and the manual for ubuntu 14.04 LTS (115 Mbyte). |
| EGdeconvPackage2.70-12.04 | The full self extracting and installing package, containing all the files, two examples and the manual for ubuntu 12.04 LTS (115 Mbyte). |
| EGdeconvPackage2.70-10.04 | The full self extracting and installing package, containing all the files, two examples and the manual for ubuntu 10.04 (117 Mbyte). |
| manual_EGdeconv.pdf | The manual of the EGdeconv program can be downloaded separately (2 Mbyte). |
| EGdeconvExamples2.70 | More examples are found in this selfextracting file (410 Mbyte). |
| read_mqmas_binary.m | MATLAB files to read the binary and ascii output of a MQMAS calculation |
| read_mqmas_ascii.m | |
| README-EGdeconv.installed | The README-EGdeconv.installed-file contains the minimal information and is available after download and installation of the package. |
| ga-ubuntu-fix-libs | This installs the c- and tc-shells and possible missing libraries, like those of openmpi, necessary to run the EGdeconv script. This is done automatically at the installation. |
| answer42.zip | A program to display and manipulate spectra (useful for the 1D spectra only). Only a Windows version is available. However within Linux it can be used as well with the wine application. See the EGdeconv manual for details. This program has its own licence agreement. |
| EGdeconvPackage2.60 | The old version without the MQMAS option (154 Mbyte). This version has been tested on the Linux operation systems: Fedora 9, 10 and 11, Ubuntu 10.04 LTS and openSUSE 11.3. However, the authors only garantee support for 64-bit Ubuntu 10.04 LTS, running on a single or multiple core processor. |
To fully install the program (version 2.70) and run a first test calculation, it is sufficient to download EGdeconvPackage2.70
1. You should place this file in a chosen installation directory. All paths given below are relative to the chosen installation directory. Now install the EGdeconv-program with:
2. Adjust the path of your system: Check for this EGdeconv2.70/README-EGdeconv.installed.chmod 700 EGdeconvPackage2.70
./EGdeconvPackage2.70
3. After a restart of your terminal session or PC or a rehash you can run the first test (see manual chapter X.B.1):
cd EGdeconv2.70/solidstateNMR/1D/YAG
EGdeconv YAG.ini
The output is placed in the directory: EGdeconv2.70/solidstateNMR/1D/YAG/logs
The MQMAS option can be tested with:
cd EGdeconv2.70/solidstateNMR/MQMAS/rbno3
EGdeconv rbno3_ideal.ini
The output is placed in the directory: EGdeconv2.70/solidstateNMR/MQMAS/rbno3/logs
4. More examples can be studied by downloading the file EGdeconvExamples2.70 and installing it, again from the chosen installation directory (see 1.):chmod 700 EGdeconvExamples2.70
./EGdeconvExamples2.70
For a future update you have to download the latest version (X.yz) of EGdeconvpackageX.yz and repeat the above installation steps 1 and 2. If you are updating you should also remove the older reference to EGdeconv from the path. If you are running your linux computer from a desktop you might have to reboot it in order to reset the path.
Documentation and reference papers are found in the directory EGdeconv2.70/doc