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Author |
Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. |
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Title |
Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism |
Type |
A1 Journal article |
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Year  |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
35 |
Pages |
19781-19789 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec) |
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Abstract |
The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models. |
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Wos |
000691366500001 |
Publication Date |
2021-08-25 |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:180290 |
Serial |
7951 |
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Author |
Michielsen, B.; Verlackt, C.; van der Veken, B.J.; Herrebout, W.A. |
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Title |
C-H\cdots X (X = S, P) hydrogen bonding : the complexes of halothane with dimethyl sulfide and trimethylphosphine |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal Of Molecular Structure |
Abbreviated Journal |
J Mol Struct |
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Volume |
1023 |
Issue |
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Pages |
90-95 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
The formation of CH⋯S and CH⋯P hydrogen bonded complexes of halothane, CHBrClCF3, with dimethyl sulfide(-d6) and trimethylphosphine(-d9) have been studied in solutions of liquid krypton using infrared and Raman spectroscopy. In the 1:1 complexes, the halothane CH stretching mode is found to be red-shifted by 43 cm−1 in the dimethyl sulfide complex, and by 63 cm−1 in the trimethylphosphine complex. The complexation enthalpies were derived and amount to −10.7(2) and −11.2(2) kJ mol−1 for the respective complexes. The experiments were supported by ab initio calculations and Monte Carlo simulations. The obtained data for the CH⋯S and CH⋯P hydrogen bonds is compared to that of corresponding CH⋯O and CH⋯N hydrogen bonds. |
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Publisher |
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Place of Publication |
Amsterdam |
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Wos |
000308971900017 |
Publication Date |
2012-03-23 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-2860; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.753 |
Times cited |
21 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.753; 2012 IF: 1.404 |
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Call Number |
UA @ lucian @ c:irua:100917 |
Serial |
3519 |
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Author |
De Wael, K.; De Belder, S.; Pilehar, S.; Van Steenberge, G.; Herrebout, W.; Heering, H.A. |
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Title |
Enzyme-gelatin electrochemical biosensors : scaling down |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Biosensors |
Abbreviated Journal |
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Volume |
2 |
Issue |
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Pages |
101-113 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec) |
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Abstract |
In this article we investigate the possibility of scaling down enzyme-gelatin modified electrodes by spin coating the enzyme-gelatin layer. Special attention is given to the electrochemical behavior of the selected enzymes inside the gelatin matrix. A glassy carbon electrode was used as a substrate to immobilize, in the first instance, horse heart cytochrome c (HHC) in a gelatin matrix. Both a drop dried and a spin coated layer was prepared. On scaling down, a transition from diffusion controlled reactions towards adsorption controlled reactions is observed. Compared to a drop dried electrode, a spin coated electrode showed a more stable electrochemical behavior. Next to HHC, we also incorporated catalase in a spin coated gelatin matrix immobilized on a glassy carbon electrode. By spincoating, highly uniform sub micrometer layers of biocompatible matrices can be constructed. A full electrochemical study and characterization of the modified surfaces has been carried out. It was clear that in the case of catalase, gluteraldehyde addition was needed to prevent leaking of the catalase from the gelatin matrix. |
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Wos |
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Publication Date |
2012-03-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2079-6374 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:96507 |
Serial |
5606 |
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Author |
Briers, J.; Eevers, W.; Cos, P.; Geise, H.J.; Mertens, R.; Nagels, P.; Zhang, X.B.; Van Tendeloo, G.; Herrebout, W.; van der Veken, B. |
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Title |
Molecular orientation and conductivity in highly oriented poly(p-phenylene vinylene) |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Polymer |
Abbreviated Journal |
Polymer |
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Volume |
35 |
Issue |
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Pages |
4569-4572 |
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Keywords |
A1 Journal article; Molecular Spectroscopy (MolSpec); Electron microscopy for materials research (EMAT) |
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Place of Publication |
Guildford |
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Wos |
A1994PM11600014 |
Publication Date |
2003-06-21 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0032-3861; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.562 |
Times cited |
16 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:8539 |
Serial |
2180 |
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