Draft:Roman Balabin

Roman M. Balabin (Роман Михайлович Балабин; born 21 August 1985) is an analytical chemist who worked at the Georg-August University (Göttingen), Heidelberg University, and University of Basel; he was a Ph.D. student at the ETH Zurich from 2008 to 2013. He received Ph.D. in petroleum chemistry from the Gubkin University in 2013; his research interests include physical chemistry and applied spectroscopy.

Biography
Roman M. Balabin was born in Moscow on August 21, 1985; he entered the Gubkin University in 2002. He joined the group of Martin Suhm from the Institute of Physical Chemistry (University of Göttingen) in 2007 and the laboratory of Applied Physical Chemistry (Prof. Michael Grunze) of the Institute of Physical Chemistry (PCI, University of Heidelberg) in 2008. He also worked at the Department of Chemistry at the University of Basel and graduated from the Gubkin University in summer 2008 – before he became a Ph.D. student at the Analytical Chemistry group (Prof. Renato Zenobi) of the Organic Chemistry Laboratory at ETH Zurich, where he stayed till 2013. During these years he collaborated with Ryazan refinery (2005–2007), Russneft oil company (Orsk, 2006), and ITMO University (Saint Petersburg, 2009); he received Ph.D. in petroleum chemistry from the Gubkin University in 2013.



Infrared spectroscopy: Fuel analysis and melamine detection
Roman Balabin and his collaborators have published a number of papers on comparing statistical methods based on near-infrared spectroscopy (NIRS), that can provide valuable functional group information about the sample, for quality analysis of fuels and petroleum products. In 2007–2008 Roman Balabin, Ravilya Safieva and Ekaterina Lomakina published two papers in Chemometrics and Intelligent Laboratory Systems where they compared modified versions of partial least squares regression (PLS) method with artificial neural networks (ANNs) for prediction of density, benzene content and ethanol content in gasoline. In 2007–2011 this study was continued by a cycle of articles in Fuel and Energy & Fuels which showed that ANN/SVM approach was superior to the linear and "quasi-nonlinear" calibration methods. Two papers in Analyst compared SVM regression with ANNs using NIRS data obtained from fourteen sets of petroleum products and benchmarked SVM for extrapolation problem (to predict the properties of samples outside the range used for the model calibration ):      it could be concluded that SVM-based data models have high precision and robustness in small and noisy data sets ("in handling real-world, noisy, and variable spectra" ). Two other papers published in Analytica Chimica Acta in 2011 were devoted to variable selection methods (including genetic algorithms )     and to benchmarking of biodiesel classification models that can be used for forensic identification purposes.

In July 2011 Roman Balabin and Sergey Smirnov published in Talanta a paper "Melamine detection by mid- and near-infrared (MIR/NIR) spectroscopy" in which they proposed to use fourier transform infrared spectroscopy to determine melamine in complex dairy products: including liquid milk, infant formula, and milk powder. The authors observed no linear relationship between the vibrational spectrum of the milk sample and its melamine content, so they applied non-linear multivariate regression — such as partial least squares regression (PLS), polynomial PLS (Poly-PLS), artificial neural network (ANN), support vector regression (SVR), and least squares support vector machine (LS-SVM). An average of six hundred samples for each food was used for the algorithm optimization and training: the "systematic study" found that, applying the right data pre-treatment and the correct multivariate techniques, a limit of detection (LOD) below 1 ppm (0.76 ± 0.11 ppm ) could be reached. Furthermore, Balabin and Smirnov showed that Poly-PLS is able to predict only low melamine concentrations (<15 ppm). So, the robust determination of melamine adulteration in infant formula and dairy milk ("safety assessment of dairy products" ) is possible with infrared-based analytical techniques. "The application of NIR spectroscopy and multivariate modeling have proved to be very successful", that was considered by professor Xiaonan Lu as a "significant achievement", since the total time for melamine detection using spectroscopy methods were less than for almost all other previous methods – although "expensive statistical approaches and special software complex" were needed to achieve the task.

Quantum chemistry: Machine learning and BSSE


In August 2009 The Journal of Chemical Physics published online a paper "Neural network approach to quantum-chemistry data" authored by Roman Balabin and Ekaterina Lomakina; there they exploited the idea of a large ANN-based quantum chemical database — 208 organic molecules containing only carbon, hydrogen, fluorine, oxygen and nitrogen — and different sets of molecular descriptors that could predict the density functional theory (DFT) energies without having to undertake a detailed DFT calculation on the system of interest, since machine learning provides a means to convert the large volume of diverse, complex data into actionable knowledge. In particular they applied neural networks to predict energies of the molecules ("QSPRs for basis-set effects" ); the estimation of DFT energies with converged basis sets using lower level electronic structure calculations became a part of the organic chemistry community approach not only for enhancing the accuracy of hard modeling (e.g. ab initio calculations ) but also for making fast and accurate property predictions: a possible scenario in which an algorithm decides or suggests internal parameters (or type) of density functional to be used for a given calculation. Balabin and Lomakina continued their collaboration by publishing in Physical Chemistry Chemical Physics a paper "Support vector machine regression (LS-SVM) — an alternative..." (June 2011) where SVMs were compared with ANNs for the basis-set effects estimation.

In October 2008 in The Journal of Chemical Physics and in March 2011 in Molecular Physics Balabin published "considerably detailed" papers on the effects of basis set on intramolecular basis set superposition error (BSSE),  where he noted a requirement to account for this effect when high accuracy theoretical results are needed, particularly for long-chain n-alkanes:   in other words he reported an eminent ("dramatic" ) intramolecular BSSE effect on the calculated relative stability of alkane conformers. The magnitude of the BSSE is comparable to and in some cases even larger than the energy difference between the conformers, so BSSE can prevent quantum methods with incomplete basis sets from accurately modelling potential energy surfaces and thereby preclude agreement with experimental observations: even with the large cc-pVTZ basis set, that greatly reduces the effect, there is still a noticeable BSSE correction. This project also included a theoretical study of peptides (oligoglycines) which has demonstrated that, when accounting for BSSE, the predicted stabilities of α-helices, β-strands, and γ-turns are reduced noticeably — even if helices remain the most stable conformation.

Amino acids
A cycle of works on the structures of the simplest amino acids (glycine and alanine) was started by Balabin in September 2009 with publication of a theoretical paper "Conformational equilibrium in glycine" in Chemical Physics Letters: ab initio computations based on focal-point analysis (FPA) scheme were performed on glycine (Gly) conformers. A year later an experimental jet-cooled glycine Raman spectrum — that showed six molecular vibrations in a region between 160 cm−1 and 450 cm−1 — was published in Journal of Physical Chemistry Letters: all the peaks could be "matched up with vibrations from the three lowest energy conformations by comparison to the computed frequencies". Non-equilibrium conditions of jet-cooled molecular beam allowed to observe one "elusive" — previously experimentally unknown — conformation of Gly: a conformer that is formed as a result of a complex interplay between intramolecular hydrogen bond and steric factors. Equilibrium gas-phase Raman study, published in January 2012 in Physical Chemistry Chemical Physics — allowed an estimation of the relative enthalpies of three glycine rotamers by decomposition of a broad, unresolved spectral band: however, the thermodynamic characterization was based on van’t Hoff equation, whose absolute accuracy might be questionable.

In 2010, in addition to a theoretical study, Balabin recorded the jet-cooled Raman spectrum of alanine: he reported observation of four conformers of this amino acid, including two new ones — that had not been reported in previous studies — but the unambiguous identification of this pair was still questionable. As a part of the cycle and in a search of gaseous zwitterion he also examined the glycine-one water complex using vibrational spectroscopy: in addition to the most stable conformation, he was able to detect a small amount of two others by recording а low-frequency Raman spectrum (below 500 cm−1). Professor Steven Bachrach thought that "an interesting side note [of the study was] that anharmonic corrections were necessary in order to match up the computed... frequencies with the experimental values".

Zenobi group
As a part of Zenobi group at ETH Zurich  Roman Balabin was a co-author of a number of papers on theory and practice of mass spectrometry (MS). In 2010 a paper of Liang Zhu and HuanWen Chen applied EESI method to classify beer samples according to their type by principal component analysis (PCA);  Wai Siang Law "successfully" used the same combination of methods to study olive oils. In 2011 Konstantin Barylyuk published a series of "careful" MS experiments, complemented by DFT calculations, on synthetic supramolecular complexes, which interact with β-cyclodextrins solely through hydrophobic forces: "the study provided unambiguous evidence that hydrophobic interactions can be preserved in the gas phase" and suggested that other macromolecular associations held together exclusively by hydrophobic interactions may survive without solvent     — at least on the millisecond timescales. Andrea Amantonico and Pawel Urban  studied the profile of selected ("only a few" ) metabolites containing phosphate groups in single cells of "simple algae" (Closterium) using negative-mode MALDI-MS:     when combined with SVM method, this "proof-of-principle" experiment made it possible to observe single cells  in distinct metabolic levels and classify individuals within cell populations; the study itself contributed to the growing body of research suggesting that cell populations — previously assumed to be largely homogeneous — are in fact made up of subpopulations.

Ph.D. thesis

 * Балабин, Роман Михайлович. Development of express methods based on vibrational spectroscopy for analysis of petroleum products and petrochemicals = Создание экспресс-методов анализа продуктов нефтепереработки и нефтехимии на основе колебательной спектроскопии : диссертация ... кандидата технических наук : 02.00.13 (ru) / Р. М. Балабин; [Место защиты: Рос. гос. ун-т нефти и газа им. И.М. Губкина]. — Москва, 2013. — 116 с.: ил.

Selected publications

 * Balabin R. M., Smirnov S. V. Variable selection in near-infrared spectroscopy: Benchmarking of feature selection methods on biodiesel data // Analytica Chimica Acta. — 2011. — Vol. 692, iss. 1–2. — P. 63–72. — 0003-2670. — 10.1016/j.aca.2011.03.006.
 * Balabin R. M., Safieva R. Z., Lomakina E. I. Gasoline classification using near infrared (NIR) spectroscopy data: Comparison of multivariate techniques // Analytica Chimica Acta. — 2010. — Vol. 671, iss. 1–2. — P. 27–35. — 0003-2670. — 10.1016/j.aca.2010.05.013.
 * Balabin R. M., Safieva R. Z., Lomakina E. I. Comparison of linear and nonlinear calibration models based on near infrared (NIR) spectroscopy data for gasoline properties prediction // Chemometrics and Intelligent Laboratory Systems. — 2007. — Vol. 88, iss. 2. — P. 183–188. — 0169-7439. — 10.1016/j.chemolab.2007.04.006.
 * Balabin R. M., Lomakina E. I. Support vector machine regression (SVR/LS-SVM) — an alternative to neural networks (ANN) for analytical chemistry? Comparison of nonlinear methods on near infrared (NIR) spectroscopy data // The Analyst. — 2011. — Vol. 136, iss. 8. — P. 1703. — 0003-2654. — 10.1039/c0an00387e.
 * Balabin R. M., Smirnov S. V. Melamine detection by mid- and near-infrared (MIR/NIR) spectroscopy: A quick and sensitive method for dairy products analysis including liquid milk, infant formula, and milk powder // Talanta. — 2011. — Vol. 85, iss. 1. — P. 562–568. — 0039-9140. — 10.1016/j.talanta.2011.04.026.
 * Balabin R. M., Lomakina E. I., Safieva R. Z. Neural network (ANN) approach to biodiesel analysis: Analysis of biodiesel density, kinematic viscosity, methanol and water contents using near infrared (NIR) spectroscopy // Fuel. — 2011. — Vol. 90, iss. 5. — P. 2007–2015. — 0016-2361. — 10.1016/j.fuel.2010.11.038.
 * Balabin R. M., Safieva R. Z. Gasoline classification by source and type based on near infrared (NIR) spectroscopy data // Fuel. — 2008. — Vol. 87, iss. 7. — P. 1096–1101. — 0016-2361. — 10.1016/j.fuel.2007.07.018.
 * Balabin R. M., Safieva R. Z., Lomakina E. I. Wavelet neural network (WNN) approach for calibration model building based on gasoline near infrared (NIR) spectra // Chemometrics and Intelligent Laboratory Systems. — 2008. — Vol. 93, iss. 1. — P. 58–62. — 0169-7439. — 10.1016/j.chemolab.2008.04.003.
 * Balabin R. M. Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane // The Journal of Chemical Physics. — 2008. — Vol. 129, iss. 16. — P. 164101. — 0021-9606. — 10.1063/1.2997349.
 * Balabin R. M., Safieva R. Z. Biodiesel classification by base stock type (vegetable oil) using near infrared spectroscopy data // Analytica Chimica Acta. — 2011. — Vol. 689, iss. 2. — P. 190–197. — 0003-2670. — 10.1016/j.aca.2011.01.041.
 * Syunyaev R. Z., Balabin R. M., Akhatov I. S., Safieva J. O. Adsorption of petroleum asphaltenes onto reservoir rock sands studied by near-infrared (NIR) spectroscopy // Energy & Fuels. — 2009. — Vol. 23, iss. 3. — P. 1230–1236. — 0887-0624. — 10.1021/ef8006068.
 * Balabin R. M., Lomakina E. I. Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies // The Journal of Chemical Physics. — 2009. — Vol. 131, iss. 7. — P. 074104. — 0021-9606. — 10.1063/1.3206326.
 * Balabin R. M., Safieva R. Z. Motor oil classification by base stock and viscosity based on near infrared (NIR) spectroscopy data // Fuel. — 2008. — Vol. 87, iss. 12. — P. 2745–2752. — 0016-2361. — 10.1016/j.fuel.2008.02.014.
 * Balabin R. M., Safieva R. Z., Lomakina E. I. Near-infrared (NIR) spectroscopy for motor oil classification: From discriminant analysis to support vector machines // Microchemical Journal. — 2011. — Vol. 98, iss. 1. — P. 121–128. — 0026-265X. — 10.1016/j.microc.2010.12.007.
 * Balabin R. M., Lomakina E. I. Support vector machine regression (LS-SVM)—an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data? // Physical Chemistry Chemical Physics. — 2011. — Vol. 13, iss. 24. — P. 11710. — 1463-9076. — 10.1039/c1cp00051a.
 * Balabin R. M. Enthalpy difference between conformations of normal alkanes: Raman spectroscopy study of n-pentane and n-butane // The Journal of Physical Chemistry A. — 2009. — Vol. 113, iss. 6. — P. 1012–1019. — 1089-5639. — 10.1021/jp809639s.
 * Balabin R. M. Reply to “Comment on ‘Enthalpy difference between conformations of normal alkanes: Raman spectroscopy study of n-pentane and n-butane’” // The Journal of Physical Chemistry A : Note. — 2010. — Vol. 114, iss. 24. — P. 6729–6730. — 1089-5639. — 10.1021/jp103852d.
 * Balabin R. M., Syunyaev R. Z. Petroleum resins adsorption onto quartz sand: Near infrared (NIR) spectroscopy study // Journal of Colloid and Interface Science. — 2008. — Vol. 318, iss. 2. — P. 167–174. — 0021-9797. — 10.1016/j.jcis.2007.10.045.
 * Balabin R. M., Syunyaev R. Z., Karpov S. A. Quantitative measurement of ethanol distribution over fractions of ethanol−gasoline fuel // Energy & Fuels. — 2007. — Vol. 21, iss. 4. — P. 2460–2465. — 0887-0624. — 10.1021/ef070081l.
 * Balabin R. M. Conformational equilibrium in glycine: Experimental jet-cooled Raman spectrum // The Journal of Physical Chemistry Letters. — 2009. — Vol. 1, iss. 1. — P. 20–23. — 1948-7185. — 10.1021/jz900068n.
 * Amantonico A., Urban P. L., Fagerer S. R., Balabin R. M., Zenobi R. Single-cell MALDI-MS as an analytical tool for studying intrapopulation metabolic heterogeneity of unicellular organisms // Analytical Chemistry. — 2010. — Vol. 82, iss. 17. — P. 7394–7400. — 1520-6882. — 10.1021/ac1015326.
 * Balabin R. M., Safieva R. Z. Capabilities of near infrared spectroscopy for the determination of petroleum macromolecule content in aromatic solutions // Journal of Near Infrared Spectroscopy. — 2007. — Vol. 15, iss. 6. — P. 343–349. — 0967-0335. — 10.1255/jnirs.749.
 * Balabin R. M., Syunyaev R. Z., Karpov S. A. Molar enthalpy of vaporization of ethanol–gasoline mixtures and their colloid state // Fuel. — 2007. — Vol. 86, iss. 3. — P. 323–327. — 0016-2361. — 10.1016/j.fuel.2006.08.008.
 * Balabin R. M. Tautomeric equilibrium and hydrogen shifts in tetrazole and triazoles: Focal-point analysis and ab initio limit // The Journal of Chemical Physics. — 2009. — Vol. 131, iss. 15. — P. 154307. — 0021-9606. — 10.1063/1.3249968.
 * Balabin R. M. Conformational equilibrium in glycine: Focal-point analysis and ab initio limit // Chemical Physics Letters. — 2009. — Vol. 479, iss. 4–6. — P. 195–200. — 0009-2614. — 10.1016/j.cplett.2009.08.038.
 * Balabin R. M. Polar (acyclic) isomer of formic acid dimer: Gas-phase Raman spectroscopy study and thermodynamic parameters // The Journal of Physical Chemistry A. — 2009. — Vol. 113, iss. 17. — P. 4910–4918. — 1089-5639. — 10.1021/jp9002643.
 * Balabin R. M. The first step in glycine solvation: The glycine−water complex // The Journal of Physical Chemistry B. — 2010. — Vol. 114, iss. 46. — P. 15075–15078. — 1520-5207. — 10.1021/jp107539z.
 * Balabin R. M., Safieva R. Z. Near-infrared (NIR) spectroscopy for biodiesel analysis: Fractional composition, iodine value, and cold filter plugging point from one vibrational spectrum // Energy & Fuels. — 2011. — Vol. 25, iss. 5. — P. 2373–2382. — 0887-0624. — 10.1021/ef200356h.
 * Balabin R. M., Syunyaev R. Z., Schmid T., Stadler J., Lomakina E. I., Zenobi R. Asphaltene adsorption onto an iron surface: Combined near-infrared (NIR), Raman, and AFM study of the kinetics, thermodynamics, and layer structure // Energy & Fuels. — 2011. — Vol. 25, iss. 1. — P. 189–196. — 0887-0624. — 10.1021/ef100779a.
 * Balabin R. M. The identification of the two missing conformers of gas-phase alanine: a jet-cooled Raman spectroscopy study // Physical Chemistry Chemical Physics. — 2010. — Vol. 12, iss. 23. — P. 5980. — 1463-9076. — 10.1039/b924029b.
 * Balabin R. M. Intermolecular dispersion interactions of normal alkanes with rare gas atoms: van der Waals complexes of n-pentane with helium, neon, and argon // Chemical Physics. — 2008. — Vol. 352, iss. 1–3. — P. 267–275. — 0301-0104. — 10.1016/j.chemphys.2008.06.015.
 * Barylyuk K. V., Chingin K., Balabin R. M., Zenobi R. Fragmentation of benzylpyridinium "thermometer" ions and its effect on the accuracy of internal energy calibration // Journal of the American Society for Mass Spectrometry. — 2010. — Vol. 21, iss. 1. — P. 172–177. — 1879-1123. — 10.1016/j.jasms.2009.09.023.
 * Law W. S., Chen H. W., Balabin R., Berchtold Ch., Meier L., Zenobi R. Rapid fingerprinting and classification of extra virgin olive oil by microjet sampling and extractive electrospray ionization mass spectrometry // The Analyst. — 2010. — Vol. 135, iss. 4. — P. 773. — 1364-5528. — 10.1039/b924156f.
 * Balabin R. M. Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE) // The Journal of Chemical Physics. — 2010. — Vol. 132, iss. 23. — P. 231101. — 0021-9606. — 10.1063/1.3442466.
 * Barylyuk, K., Balabin, R.M., Grünstein, D., Kikkeri, R., Frankevich, V., Seeberger, P.H., Zenobi, R. What happens to hydrophobic interactions during transfer from the solution to the gas phase? The case of electrospray-based soft ionization methods // Journal of the American Society for Mass Spectrometry. — 2011. — Vol. 22, iss. 7. — P. 1167–1177. — 1044-0305. — 10.1007/s13361-011-0118-8.
 * Balabin R. M. Intramolecular basis set superposition error as a measure of basis set incompleteness: Can one reach the basis set limit without extrapolation? // The Journal of Chemical Physics : Communications. — 2010. — Vol. 132, iss. 21. — P. 211103. — 0021-9606. — 10.1063/1.3430647.
 * Zhu L., Hu Z., Gamez G., Law W. S., Chen H., Yang S., Chingin K., Balabin R. M., Wang R., Zhang T., Zenobi R. Simultaneous sampling of volatile and non-volatile analytes in beer for fast fingerprinting by extractive electrospray ionization mass spectrometry // Analytical and Bioanalytical Chemistry. — 2010. — Vol. 398, iss. 1. — P. 405–413. — 1618-2642. — 10.1007/s00216-010-3945-8.
 * Syunyaev R. Z., Balabin R. M. Frequency dependence of oil conductivity at high pressure // Journal of Dispersion Science and Technology. — 2007. — Vol. 28, iss. 3. — P. 419–424. — 1532-2351. — 10.1080/01932690601107773.
 * Chingin K., Balabin R. M., Frankevich V., Barylyuk K., Nieckarz R., Sagulenko P., Zenobi R. Absorption of the green fluorescent protein chromophore anion in the gas phase studied by a combination of FTICR mass spectrometry with laser-induced photodissociation spectroscopy // International Journal of Mass Spectrometry / dedicated to Prof. Tino Gäumann on the occasion of his 85th birthday. — 2011. — Vol. 306, iss. 2–3. — P. 241–245. — 1387-3806. — 10.1016/j.ijms.2011.01.014.
 * Chingin K., Frankevich V., Balabin R. M., Barylyuk K., Chen H., Wang R., Zenobi R. Direct access to isolated biomolecules under ambient conditions // Angewandte Chemie International Edition. — 2010-01-26. — Vol. 49, iss. 13. — P. 2358–2361. — 1433-7851. — 10.1002/anie.200906213.
 * Syunyaev R. Z., Balabin R. M. Polarization of fluorescence of asphaltene containing systems // Journal of Dispersion Science and Technology. — 2008. — Vol. 29, iss. 10. — P. 1505–1514. — 1532-2351. — 10.1080/01932690802316868.
 * Balabin R. M. Boryl substitution of acetaldehyde makes it an enol: Inconsistency between Gn/CBS and ab initio/DFT data // The Journal of Physical Chemistry A. — 2010. — Vol. 114, iss. 10. — P. 3698–3702. — 1089-5639. — 10.1021/jp911802v.
 * Balabin R. M. Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition error // Molecular Physics. — 2011. — Vol. 109, iss. 6. — P. 943–953. — 1362-3028. — 10.1080/00268976.2011.558858.
 * Balabin R. M. Experimental thermodynamics of free glycine conformations: the first Raman experiment after twenty years of calculations // Phys. Chem. Chem. Phys. — 2012. — Vol. 14, iss. 1. — P. 99–103. — 1463-9076. — 10.1039/c1cp20805e.
 * Balabin R. M., Smirnov S. V. Interpolation and extrapolation problems of multivariate regression in analytical chemistry: benchmarking the robustness on near-infrared (NIR) spectroscopy data // The Analyst. — 2012. — Vol. 137, iss. 7. — P. 1604. — 0003-2654. — 10.1039/c2an15972d.
 * Balabin R. M. Conformational equilibrium in alanine: Focal-point analysis and ab initio limit // Computational and Theoretical Chemistry. — 2011. — Vol. 965, iss. 1. — P. 15–21. — 2210-271X. — 10.1016/j.comptc.2011.01.008.
 * Chingin K., Balabin R. M., Frankevich V., Chen H., Barylyuk K., Nieckarz R., Fedorov A., Zenobi R. Optical properties of protonated Rhodamine 19 isomers in solution and in the gas phase // Physical Chemistry Chemical Physics. — 2010. — Vol. 12, iss. 42. — P. 14121. — 1463-9076. — 10.1039/c0cp00482k.
 * Chingin K., Balabin R. M., Barylyuk K., Chen H., Frankevich V., Zenobi R. Rhodamines in the gas phase: cations, neutrals, anions, and adducts with metal cations // Physical Chemistry Chemical Physics. — 2010. — Vol. 12, iss. 37. — P. 11710. — 1463-9076. — 10.1039/c000807a.

Literature

 * Newspaper articles
 * Shiferstein D. An article about the Treaty of Brest-Litovsk was chosen by Wikipedia as the best in the “History” section = Статья о Брестском мире признана Википедией лучшей в разделе «История» (ru) // Vecherniy Brest : newspaper / ed. M. N. Oleynik. — Brest, Belarus, 2018. — December 26. — ISSN 1819-9143.
 * “Treaty of Brest-Litovsk” — an article about the events of the winter 1918 was chosen as the best Wikipedia article of 2018 = «Брестский мир» — статья о событиях зимы 1918 года выбрана лучшей статьей Википедии 2018 года (ru) // Brestskaya Gazeta / ed. V. P. Marchuk. — Brest, Belarus, 2018. — December 26.
 * The sights of the twin cities of Ryazan appeared in Wikipedia = Достопримечательности городов-побратимов Рязани появились в Википедии (ru) // Ryazanskie Vedomosti / eds. G. A. Zaitseva, L. V. Pashinina. — Ryazan, 2019. — March 13.
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 * Czar M. F., Jockusch R. A. Sensitive probes of protein structure and dynamics in well-controlled environments: combining mass spectrometry with fluorescence spectroscopy // Current Opinion in Structural Biology / eds. Ben Schuler, Janet L. Smith. — 2015. — October (vol. 34). — P. 123–134. — 10.1016/j.sbi.2015.09.004.
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 * Konermann L., Vahidi S., Sowole M. A. Mass Spectrometry Methods for Studying Structure and Dynamics of Biological Macromolecules (Review) // Analytical Chemistry. — 2014. — January (vol. 86, iss. 1). — P. 213–232. — 10.1021/ac4039306.
 * Wyttenbach T., Pierson N. A., Clemmer D. E., Bowers M. T. Ion Mobility Analysis of Molecular Dynamics // Annual Review of Physical Chemistry. — 2014. — April (vol. 65, iss. 1). — P. 175–196. — 10.1146/annurev-physchem-040513-103644.
 * Maple H. J., Garlish R. A., Rigau-Roca L., Porter J., Whitcombe I., Prosser Ch. E., Kennedy J., Henry A. J., Taylor R. J., Crump M. P., Crosby J. Automated Protein–Ligand Interaction Screening by Mass Spectrometry // Journal of Medicinal Chemistry. — 2012. — January (vol. 55, iss. 2). — P. 837–851. — 10.1021/jm201347k.
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 * Academic articles
 * Hansen K., Montavon G., Biegler F., Fazli S., Rupp M. Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies // Journal of Chemical Theory and Computation. — 2013. — July (vol. 9, iss. 8). — P. 3404–3419. — 10.1021/ct400195d.
 * Montavon G., Rupp M., Gobre V., Vazquez-Mayagoitia A., Hansen K., Tkatchenko A., Müller K.-R., Lilienfeld A. O. Machine learning of molecular electronic properties in chemical compound space // New Journal of Physics. — 2013. — Vol. 15, iss. 9. — P. 095003 [1–16]. — 10.1088/1367-2630/15/9/095003.
 * Kusne A. G., Gao T., Mehta A., Ke L., Nguyen M. C., Ho K.-M., Antropov V., Wang C.-Z., Kramer M. J., Long Ch., Takeuchi I. On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets // Scientific Reports. — 2014. — September (vol. 4, iss. 1). — P. 6367 [1–7]. — 10.1038/srep06367.
 * Iwasaki Y., Kusne A. G., Takeuchi I. Comparison of dissimilarity measures for cluster analysis of X-ray diffraction data from combinatorial libraries // npj Computational Materials. — 2017. — February (vol. 3, iss. 1, no. 4 [1–9]). — 10.1038/s41524-017-0006-2.
 * Granda J. M., Jurczak J. Artificial Neural Networks for Guest Chirality Classification through Supramolecular Interactions // Chemistry — A European Journal. — 2014. — September (vol. 20, iss. 39). — P. 12368–12372. — 10.1002/chem.201404081.
 * Hajinazar S., Shao J., Kolmogorov A. N. Stratified construction of neural network based interatomic models for multicomponent materials // Physical Review B. — 2017. — January (vol. 95, iss. 1). — P. 14114 [1–13]. — 10.1103/PhysRevB.95.014114.
 * Karton A., Yu L.-J., Kesharwani M. K., Martin J. M. L. Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories // Theoretical Chemistry Accounts. — 2014. — April (vol. 133, iss. 6). — P. 1483 [1–15]. — 10.1007/s00214-014-1483-8.
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 * Barone V., Biczysko M., Bloino J., Puzzarini Cr. Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine // Physical Chemistry Chemical Physics. — 2013. — Vol. 15, iss. 25. — P. 10094—10111. — 10.1039/c3cp50439e.
 * Barone V., Biczysko M., Bloino J., Puzzarini Cr. Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment // Journal of Chemical Theory and Computation. — 2013. — February (vol. 9, iss. 3). — P. 1533–1547. — 10.1021/ct3010672.
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