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Data set of low-field NMR spectra of continuous synthesis of nitro-4’-methyldiphenylamine (MNDPA). 1H spectra (43 MHz) were recorded as single scans.
Two different approaches for the generation of artificial neural networks training data for the prediction of reactant concentrations were used: (i) Training data based on combinations of measured pure component spectra and (ii) Training data based on a spectral model.
Synthetic low-field NMR spectra
First 4 columns in MAT-files represent component areas of each reactant within the synthetic mixture spectrum.
Xi (“pure component spectra dataset”)
Xii (“spectral model dataset”)
Experimental low-field NMR spectra from MNDPA-Synthesis
This data set represents low-field NMR-spectra recorded during continuous synthesis of nitro-4’-methyldiphenylamine (MNDPA). Reference values from high-field NMR results are included.
In case study one of the CONSENS project, two aromatic substances were coupled by a lithiation reaction, which is a prominent example in pharmaceutical industry. The two aromatic reactants (Aniline and o-FNB) were mixed with Lithium-base (LiHMDS) in a continuous modular plant to produce the desired product (Li-NDPA) and a salt (LiF). The salt precipitates which leads to the formation of particles. The feed streams were subject to variation to drive the plant to its optimum.
The uploaded data comprises the results from four days during continuous plant operation time. Each day is denoted from day 1-4 and represents the dates 2017-09-26, 2017-09-28, 2017-10-10, 2017-10-17.
In the following the contents of the files are explained.
xraylib 3.1.0
(2014)
Quantitative estimate of elemental composition by spectroscopic and imaging techniques using X-ray fluorescence requires the availability of accurate data of X-ray interaction with matter. Although a wide number of computer codes and data sets are reported in literature, none of them is presented in the form of freely available library functions which can be easily included in software applications for X-ray fluorescence. This work presents a compilation of data sets from different published works and an xraylib interface in the form of callable functions. Although the target applications are on X-ray fluorescence, cross sections of interactions like photoionization, coherent scattering and Compton scattering, as well as form factors and anomalous scattering functions, are also available.
xraylib provides access to some of the most respected databases of physical data in the field of x-rays. The core of xraylib is a library, written in ANSI C, containing over 40 functions to be used to retrieve data from these databases. This C library can be directly linked with any program written in C, C++ or Objective-C. Furthermore, the xraylib package contains bindings to several popular programming languages: Fortran 2003, Perl, Python, Java, IDL, Lua, Ruby, PHP and .NET, as well as a command-line utility which can be used as a pocket-calculator. Although not officially supported, xraylib has been reported to be useable from within Matlab and LabView.
The source code is known to compile and run on the following platforms: Linux, Mac OS X, Solaris, FreeBSD and Windows.
Development occurs on Github: http://github.com/tschoonj/xraylib
Downloads are hosted by the X-ray Micro-spectroscopy and Imaging research group of Ghent University: http://lvserver.ugent.be/xraylib
Version 3.1.0 release notes:
- Database of commonly used radionuclides for X-ray sources added (new API: GetRadioNuclideDataByName, GetRadioNuclideDataByIndex, GetRadioNuclideDataList and FreeRadioNuclideData)
- numpy Python bindings added, generated with Cython. Performance basically the same as the core C library. (suggested by Matt Newville)
- docstring support added to Python bindings (suggested by Matt Newville)
- Windows SDKs now have support for Python 3.4.
- Windows 64-bit SDK now comes with IDL bindings
- Confirmed support for LabView (thanks to Dariush Hampai!)
- Universal Intel 32/64 bit Framework built for Mac OS X
- Perl support for Debian/Ubuntu
- Several bugfixes: thanks to those that reported them!
XMI-MSIM 5.0
(2014)
XMI-MSIM is an open source tool designed for predicting the spectral response of energy-dispersive X-ray fluorescence spectrometers using Monte-Carlo simulations. It comes with a fully functional graphical user interface in order to make it as user friendly as possible. Considerable effort has been taken to ensure easy installation on all major platforms.
Development of this package was part of my PhD thesis. The algorithms were inspired by the work of my promotor Prof. Laszlo Vincze of Ghent University. Links to his and my own publications can be found in our manual.
A manuscript has been published in Spectrochimica Acta Part B that covers the algorithms that power XMI-MSIM. Please include a reference to this publication in your own work if you decide to use XMI-MSIM for academic purposes.
A second manuscript was published that covers our XMI-MSIM based quantification plug-in for PyMca. Soon information on using this plug-in will be added to the manual.
XMI-MSIM is released under the terms of the GPLv3.
Development occurs at Github: http://github.com/tschoonj/xmimsim
Downloads are hosted by the X-ray Micro-spectroscopy and Imaging research group of Ghent University: http://lvserver.ugent.be/xmi-msim
Version 5.0 release notes:
Changes:
1. Custom detector response function: build a own plug-in containing your own detector response function and load it at run-time to override the builtin routines. Instructions can be found in the manual.
2. Escape peak improvements: new algorithm is used to calculate the escape peak ratios based on a combined brute-force and variance-reduction approach. Ensures high accuracy even at high incoming photon energies and thin detector crystals. Downside: it's slower…
3. Removed maximum convolution energy option. Was a bit confusing anyway.
4. Number of channels: moved from simulation controls into input-file
5. Radionuclide support added: Now you can select one or more commonly used radionuclide sources from the X-ray sources widget.
6. Advanced Compton scattering simulation: a new alternative implementation of the Compton scattering has been implemented based on the work of Fernandez and Scot (http://dx.doi.org/10.1016/j.nimb.2007.04.203), which takes into account unpopulated atomic orbitals. Provides an improved simulation of the Compton profile, as well as fluorescence contributions due to Compton effect (extremely low!), but slows the code down considerably. Advanced users only. Default: OFF
7. Plot spectra before convolution in results
8. Windows: new Inno Setup installers. Contains the headers and import libraries
9. Windows: compilers changed to GCC 4.8.1 (TDM-GCC)
10. Windows: rand_s used to generate seeds on 64-bit version (requires Vista or later)
11. Windows: new gtk runtime for the 64-bit version (see also https://github.com/tschoonj/GTK-for-Windows-Runtime-Environment-Installer)
12. Mac OS X: compilers changed to clang 5.1 (Xcode) and gfortran 4.9.1 (MacPorts)
13. Original input-files from our 2012 publication (http://dx.doi.org/10.1016/j.sab.2012.03.011) added to examples
14. Updater performs checksum verification after download
15. X-ray sources last used values stored in preferences.ini
16. xmimsimdata.h5 modified: even bigger now...
Bugfixes:
1. Windows: support for usernames with unicode characters. Fixed using customized builds of HDF5. Thanks to Takashi Omori of Techno-X for the report!
2. Spectrum import from file fixes. Was never properly tested apparently
Note:
For those that compiled XMI-MSIM from source: you will need to regenerate the xmimsimdata.h5 file with xmimsim-db. Old versions of this file will not work with XMI-MSIM 5.0.