The use of molecularly modified Si nanowire field effect transistors (SiNW FETs) for selective detection in the liquid phase has been successfully demonstrated. In contrast, chemical species gas rather limited. this paper, we show that application artificial intelligence on deliberately controlled SiNW FET device parameters can provide high selectivity toward specific volatile organic compounds (VOCs). obtained allows identifying VOCs both single-component and multicomponent environments as...

Two of the biggest challenges in medicine today are need to detect diseases a noninvasive manner and differentiate between patients using single diagnostic tool. The current study targets these two by developing molecularly modified silicon nanowire field effect transistor (SiNW FET) showing its use detection classification many disease breathprints (lung cancer, gastric asthma, chronic obstructive pulmonary disease). fabricated SiNW FETs characterized optimized based on training set that...

The specific density and molar liquid volume of 40 imidazolium-based ionic liquids were predicted using the COSMO-RS method, a thermodynamic model based on quantum chemistry calculations. A molecular ion pairs was proposed to simulate pure compounds. These ion-paired structures generated at B3LYP/6-31++G** computational level by combining cations 1-methyl- (Mmim+), 1-ethyl- (Emim+), 1-butyl- (Bmim+), 1-hexyl- (Hxmim+), 1-octyl-3-methylimidazolium (Omim+) with anions chloride (Cl-),...

Heat capacity, glass-transition, crystallization, and melting temperatures of 1-ethyl-3-methylimidazolium ethylsulfate ([Emim][EtSO4]) 1-butyl-3-methylimidazolium methylsulfate ([Bmim][MeSO4]) ionic liquids (ILs) have been determined by differential scanning calorimetry (DSC). Their thermal stabilities analyzed thermogravimetric analysis (TGA). Given the effect heating rate over decomposition temperatures, isothermal TGA experiments are proposed as a more appropriate method to evaluate...

An ambipolar poly(diketopyrrolopyrrole-terthiophene)-based field-effect transistor (FET) sensitively detects xylene isomers at low ppm levels with multiple sensing features. Combined pattern-recognition algorithms, a sole FET sensor, rather than arrays of sensors, can discriminate highly similar structural from one another. As service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed may be re-organized for...

The effect of temperature on density, viscosity, and surface tension 1-butyl-3-methylimidazolium methylsulfate [bmim][MeSO4] 1-ethyl-3-methylimidazolium ethylsulfate [emim][EtSO4] ionic liquids (ILs) has been determined. Viscosity values both ILs above-mentioned have modeled by the Arrhenius equation Vogel−Fulcher−Tammann expression. Density, tension, excess energy decreases as increases.

A COSMO-RS descriptor (Sσ-profile) has been used in quantitative structure–activity relationship studies (QSARs) based on a neural network for the prediction of toxicological effect ionic liquids (ILs) leukemia rat cell line (LogEC50 IPC-81) wide variety compounds including imidazolium, pyridinium, ammonium, phosphonium, pyrrolidinium and quinolinium ILs. Sσ-profile is two-dimensional quantum-chemical parameter capable characterising electronic structure molecular size cations anions. By...

Tuberculosis (TB) is an infectious disease that threatens >10 million people annually. Despite advances in TB diagnostics, patients continue to receive insufficient diagnosis as symptoms are not specific. Many existing biodiagnostic tests slow, have low clinical performance, and can be unsuitable for resource-limited settings. According the World Health Organization (WHO), a rapid, sputum-free, cost-effective triage test real-time detection of urgently needed. This article reports on new...

We present an optimised artificial neural network (ANN) model for predicting the melting point of a group 97 imidazolium salts with varied anions. Each cation and anion in is described using molecular descriptors. Our has mean prediction error 1.30%, regression coefficient 0.99 P-value 0.92. The ANN’s performance depends mainly on size. In particular, decreases as size increases. high statistical relevance makes this useful tool points imidazolium-based ionic liquids.

The effect of relative humidity (RH) air on the water content, density, apparent molar volume, dynamic viscosity, and surface tension ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate has been studied. Physical property measurements were conducted at a temperature 298.15 K, atmospheric pressure, in RH range (0 to 100) %. experimental data fit first- third-order polynomials that relate physical properties with content [emim][EtSO4] correlation coefficients higher than 0.9. volume was by...

The good stability and suitable polarity of the 1-alkyl-3-methyl bis(trifluoromethylsulfonyl)imide ionic liquids have prompted their use as solvents for extraction mixtures aromatic aliphatic hydrocarbons. In this paper, aiming to extend study these liquids, liquid−liquid equilibrium systems toluene + heptane [mmim][Tf2N], [emim][Tf2N], [bmim][Tf2N], or [hmim][Tf2N] at T = 313.2 K were determined. experiments with [mmim][Tf2N] [emim]Tf2N shown results in separation from compared distribution...

An innovative computational approach is proposed to design ionic liquids (ILs) based on a new priori molecular descriptor of ILs, derived from quantum-chemical COSMO-RS methodology. In this work, the charge distribution polarity scale given by used characterize chemical nature both cations and anions IL structures, using simple models in calculations. As result, novel parameter, Sσ-profile, defined for 45 imidazolium-based as quantitative numerical indicator their electronic structures...

A simple and novel method to quantify adulterations of extra virgin olive oil (EVOO) with refined (ROO) olive−pomace (ROPO) is described here. This consists calculating chaotic parameters (Lyapunov exponent, autocorrelation coefficients, two fractal dimensions, CPs) from UV−vis scans adulterated EVOO samples. These have been successfully linearly correlated the ROO or ROPO concentrations in 396 By an external validation process, when adulterating agent concentration less than 10%, integrated...

A COSMO-RS descriptor (S(sigma-profile)) has been used in quantitative structure-property relationship (QSPR) studies by a neural network (NN) for the prediction of empirical solvent polarity E(T)(N) scale neat ionic liquids (ILs) and their mixtures with organic solvents. S(sigma-profile) is two-dimensional quantum chemical parameter which quantifies polar electronic charge structures on (sigma) scale. Firstly, radial basis exact fit (RBNN) successfully optimized E(T)(N), solvatochromic wide...

This paper reports liquid−liquid equilibria (LLE) data for the ternary system based on hexane, benzene, and 1-butyl-3-methylimidazolium methylsulfate ([bmim]CH3SO4) at T = (298.2, 313.2, 328.2) K atmospheric pressure. The degree of consistency experimental LLE was ascertained by applying Othmer−Tobias correlation. For extractive effectiveness ionic liquid [bmim]CH3SO4, distribution ratio separation factor curves were plotted compared with those sulfolane. In addition, successfully correlated...

Multiple sclerosis (MS) is the most common chronic neurological disease affecting young adults. MS diagnosis based on clinical characteristics and confirmed by examination of cerebrospinal fluids (CSF) or magnetic resonance imaging (MRI) brain spinal cord both. However, neither current diagnostic procedures are adequate as a routine tool to determine state. Thus, biomarkers needed. In study, novel approach that could meet these expectations presented. The noninvasive analysis volatile...

Abstract Utilizing historical clinical datasets to guide future treatment choices is beneficial for patients and physicians. Machine learning feature selection algorithms (namely, Fisher’s discriminant ratio, Kruskal-Wallis’ analysis, Relief-F) have been combined in this research analyse a SEER database containing features from de-identified thyroid cancer patients. The data covered 34 unique variables such as patients’ age at diagnosis or information regarding lymph nodes, which were...

A control system based on a combination of two artificial neural networks (ANN's) was designed for the pH-neutralization acidic liquid streams. The first ANN is plant model that predicts future pH values from past/present and valve stem position position. second inverse calculates positions present/past set point. performance controller studied by numerical simulation. further implemented in continuous stirred tank reactor which neutralization acetic propionic acids with sodium hydroxide...

The effect of the alkyl chain 1-alkyl-3-methylimidazolium alkylsulfate ([Cnmim][CH3SO4] and [Cnmim][C2H5SO4] ionic liquids (ILs) with n between 1 to 8) on density, viscosity, surface tension has been experimentally determined at (298.15 313.15) K. In addition, quantum-chemical COSMO-RS method is used extend analysis influence sulfate length density by screening [Cnmim][CmH2m+1SO4] compounds m 8. also tested for first time in prediction IL viscosities. Density ILs studied decrease number...

In this work, the a priori computational tool for screening ILs, developed in previous part 1, is extended to simultaneous prediction of set IL properties 45 imidazolium-based ILs. addition, current 2 reports development more useful design strategy, which introduces target as input, resulting selections counterions output, that directly designing ILs on computer. For purpose, inverse neural networks are used estimate Sσ-profile molecular descriptor potential solvent by specification its...