Naslov
VisualEPR: free, online and open-source visualisation and simulation software for fast processing of EPR spectra

Autori
Šakić, Davor ; Zubčić, Gabrije l ; Weitner, Tin ; You, Jiangyang ; Chechik, Victor ; Bešić, Erim

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
28HSKIKI : 28th Croatian Meeting of Chemists and Chemical Engineers and 6th Symposium Vladimir Prelog : Book of Abstracts / Rogošić, Marko - Zagreb : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2023, 123-123

Skup
28th Croatian Meeting of Chemists and Chemical Engineers

Mjesto i datum
Rovinj, Hrvatska, 28.03.2023. - 31.03.2023

Vrsta sudjelovanja
Poster

Vrsta recenzije
Recenziran

Ključne riječi
spectra ; tranformation ; visualisation

Sažetak
Electron paramagnetic resonance (EPR) techniques are powerful analytical tools in numerous fields, including chemistry, biochemistry, material science, petrochemistry, etc. While less popular than nuclear magnetic resonance (NMR), it can give insight into radical stabilities, anti- and pro-oxidizing power, radical rearrangement reactions, analysis of the radical structure, kinetics of redox reactions and much more. After discovery of rare-earth magnets and miniaturisation of EPR apparatus, this technique is becoming more available than before. Currently, only a handful of computer programs are capable of visualising and processing of EPR spectra, with dedicated software for EPR spectra simulation. Most popular suit of programs (Xepr, XSophe, SpinFit, SimFonia and WinEPR) by Bruker is quite expensive, while other plotting programs with additional modules and toolboxes (e.g. Matlab with Easyspin) usually have a steep learning curve. Here a prototype program called visualEPR (http://sw.pharma.hr/EPRSIM/visualEPR.html) is presented ; it is a free, online and open-source visualisation and simulation program that runs on modern web-browsers. The main feature of this program is interactive visualisation of EPR spectra from ASCII and BES3T file formats, and subsequent spectra processing, including baseline correction, smoothing/filtering and integration/derivation. Additionally, this program enables simulation of spectra by user input variables, including simulation of multiple radicals in different ratios, with options of changing line-width, ratio of Lorentzian/Gaussian functions and add/remove multiple nuclei. After processing and simulation, export options include exporting graph in arbitrary quality in vector (.svg) and raster (.png) picture formats, that are acceptable for publications. Export to comma separated value (.csv) format suitable for additional analysis and handling in other programs is also available. By allowing researchers all around the world to analyse EPR spectra “on-the-fly” using just web-browser without steep learning curve, we hope that wider audience will notice the benefit of EPR spectroscopy and its usage in their applications.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija

POVEZANOST RADA