Diagnosis of urinary tract infection based on artificial intelligence methods.

BACKGROUND AND OBJECTIVE: Urinary tract infection (UTI) is a common disease affecting the vast majority of people. UTI involves a simple infection caused by urinary tract inflammation as well as a complicated infection that may be caused by an inflammation of other urinary tract organs. Since all of these infections have similar symptoms, it is difficult to identify the cause of primary infection. Therefore, it is not easy to diagnose a UTI with routine examination procedures. Invasive methods that require surgery could be necessary. This study aims to develop an artificial intelligence model to support the diagnosis of UTI with complex symptoms. METHODS: Firstly, routine examination data and definitive diagnosis results for 59 UTI patients gathered and composed as a UTI dataset. Three classification models namely; decision tree (DT), support vector machine (SVM), random forest (RF) and artificial neural network (ANN), which are widely used in medical diagnosis systems, were created to model the definitive diagnosis results using the composed UTI dataset. Accuracy, specificity and sensitivity statistical measurements were used to determine the performance of created models. RESULTS: DT, SVM, RF and ANN models have 93.22%, 96.61%, 96.61%, 98.30% accuracy, 95.55%, 97.77%, 95.55%, 97.77% sensitivity and 85.71%, 92.85%, 100%, 100% specificy results, respectively. CONCLUSIONS: ANN has the highest accuracy result of 98.3% for UTI diagnosis within the proposed models. Although several symptoms, laboratory findings, and ultrasound results are needed for clinical UTI diagnosis, this ANN model only needs pollacuria, suprapubic pain symptoms and erythrocyte to get the same diagnosis with such accuracy. This proposed model is a successful medical decision support system for UTI with complex symptoms. Usage of this artificial intelligence method has its advantages of lower diagnosis cost, lower diagnosis time and there is no need for invasive methods.

Evaluation of correlation between physical properties and ultrasonic pulse velocity of fired clay samples.

The aim of this study is to establish a correlation between physical properties and ultrasonic pulse velocity of clay samples fired at elevated temperatures. Brick-making clay and pottery clay were studied for this purpose. The physical properties of clay samples were assessed after firing pressed clay samples separately at temperatures of 850, 900, 950, 1000, 1050 and 1100 °C. A commercial ultrasonic testing instrument (Proceq Pundit Lab) was used to evaluate the ultrasonic pulse velocity measurements for each fired clay sample as a function of temperature. It was observed that there became a relationship between physical properties and ultrasonic pulse velocities of the samples. The results showed that in consequence of increasing densification of the samples, the differences between the ultrasonic pulse velocities were higher with increasing temperature. These findings may facilitate the use of ultrasonic pulse velocity for the estimation of physical properties of fired clay samples.

Neutrophil-to-lymphocyte ratio may predict subclinical atherosclerosis in patients with psoriasis.

BACKGROUND: Systemic inflammation beyond the skin may provide an explanation of the increased cardiovascular risk observed in psoriasis. It was hypothesized that neutrophil-to-lymphocyte ratio (NLR) and platelet-to-lymphocyte ratio (PLR) are potential predictors of subclinical atherosclerosis measured by aortic velocity propagation (AVP) and carotid intima-media thickness (CIMT) in psoriasis. METHODS: Fifty-one patients with psoriasis taking no antipsoriatic therapy and 37 age- and sex-matched healthy controls were prospectively enrolled. The Psoriasis Area and Severity Index (PASI) was calculated. Complete blood counts were obtained. Measurements of AVP and CIMT were performed. RESULTS: The baseline clinical and demographic features, and white blood cell, platelet, neutrophil, lymphocyte, monocyte, and PLR were similar in both groups. NLR and high-sensitivity C-reactive protein (hs-CRP) were higher in the psoriasis group than the control group (P = 0.001, P < 0.001; respectively). The psoriasis group had lower AVP and higher CIMT values than those of controls (AVP: 48.9 ± 18.1 vs. 64.3 ± 14.5 cm/sec; P < 0.001, CIMT: 0.84 ± 0.29 vs. 0.63 ± 0.27 mm; P = 0.001, respectively). PASI was positively correlated with NLR and hs-CRP (r = 0.423, P = 0.002; r = 0.315, P = 0.024, respectively). There was an inverse association between AVP and CIMT (r = -0.749, P < 0.001). Binary logistic regression analysis demonstrated that NLR was the only variable able to predict lower AVP (≤41 cm/sec) and higher CIMT (>0.9 mm) values (P = 0.024 and 0.023; respectively). CONCLUSION: NLR is potentially an unrecognized predictor of subclinical atherosclerosis in patients with psoriasis. Future studies assessing the prognostic significance of NLR on cardiovascular event rates in psoriasis patients would be of great interest.

Thermal denitrogenation of 7-isopropylidene-2,3-diaza-norbornene: formation of substituted 3-methylene-(1,4)-pentadienes.

A theoretical study of the thermal denitrogenation of 7-isopropylidene-2,3-diaza-norbornene is carried out by employing density functional theory and high level ab initio methods, such as the complete active space self-consistent field, multi-reference second-order Møller-Plesset perturbation theory, and coupled-cluster singles and doubles with perturbative triples. In all computations Pople's polarized triple-ζ split valence basis set, 6-311G(d,p), is utilized. The potential energy surface for the relevant system is explored to provide a theoretical account for the formation of trienes (major products). For this purpose, a mechanism has been proposed and theoretically studied. The rate constant for each isomerization reaction is computed using the transition state theory. The simultaneous first-order ordinary-differential equations are solved numerically for the considered system to obtain time-dependent concentrations, hence the product distributions at a given temperature. Our results demonstrate that E- and Z-2-methyl-3-ethylidene-1,4-pentadienes are formed via a reaction path originating from 3-isopropylidene-1,4-pentadiene. The result of kinetic analysis agrees well with the experimental observations of Berson et al. (M. R. Mazur, S. E. Potter, A. R. Pinhas and J. A. Berson, J. Am. Chem. Soc., 1982, 104, 6823-6824). Further, the computed percentage of trienes is in general agreement with experiment. Therefore, we conclude that our proposed mechanism satisfactorily explains the experimental observations.

Thermal aromatizations of 2-vinylmethylenecyclopropane and 3-vinylcyclobutene.

A comprehensive theoretical investigation of thermal rearrangements of 2-vinylmethylenecyclopropane and 3-vinylcyclobutene is carried out employing density functional theory and high level ab initio methods, such as the complete active space self-consistent field, multi-reference second-order Møller-Plesset perturbation theory, and coupled-cluster singles and doubles with perturbative triples. In all computations, Pople's polarized triple-ζ split valence basis set, 6-311G(d,p), is utilized. The potential energy surface for the relevant system is explored to provide theoretical insights for the thermal aromatizations of 2-vinylmethylenecyclopropane and 3-vinylcyclobutene. The rate constant for each isomerization reaction is computed using the transition state theory. The simultaneous first-order ordinary-differential equations are solved numerically for the considered system to obtain time-dependent concentrations, hence the product distributions at a given temperature. Our results demonstrate that at high temperatures thermal aromatizations of 2-vinylmethylenecyclopropane (at 700 °C and higher) and 3-vinylcyclobutene (at 500 °C and higher) are feasible under appropriate experimental conditions. However, at low temperatures (at 500 °C and lower), 2-vinylmethylenecyclopropane yields 3-methylenecyclopentene as a unique product, kinetically, and the formation of benzene is not favorable. Similarly, at 300 °C and lower temperatures, 3-vinylcyclobutene can only yield trans-1,3,5-hexatriene (major) and cis-1,3,5-hexatriene (minor). At 300 < T < 500 °C, 3-vinylcyclobutene almost completely yields 1,3-cyclohexadiene. Hence, our computations provide a useful insight for the synthesis of substituted aromatic compounds. Further, calculated energy values (reaction energies and activation parameters) are in satisfactory agreement with the available experimental results.

Efficacy and safety of non-laser, targeted UVB phototherapy alone and in combination with psoralen gel or calcipotriol ointment in the treatment of localized, chronic, plaque-type psoriasis.

BACKGROUND: Topical drugs enhance the therapeutic effects of ultraviolet (UV)-based therapy for psoriasis. However, their efficacy has yet to be established in a clinical trial. OBJECTIVES: This study aimed to compare the efficacy of targeted microphototherapy alone and in combination with psoralen or calcipotriol in the treatment of plaque-type psoriasis. METHODS: Thirty individuals, affected by plaque-type psoriasis, were treated with targeted narrowband UVB phototherapy alone (Group 1), in combination with psoralen gel (Group 2), or in combination with calcipotriol ointment (Group 3) three times per week based on predetermined minimal erythema doses for 10 weeks. RESULTS: All patients in each group completed the study. The percentages of improvement in Psoriasis Area and Severity Index (PASI) and Psoriasis Severity Index (PSI) scores were 33.9% and 38.3% in Group 1, 29.9% and 29.8% in Group 2, and 67.2% and 59% in Group 3, respectively. There was no statistically significant difference in improvement between Groups 1 and 2 (P > 0.05). Outcomes in Group 3 were found to be superior compared with those in the other groups. CONCLUSIONS: The addition of calcipotriol ointment in targeted phototherapy enhances the therapeutic effects of phototherapy in the treatment of plaque-type psoriasis.

Thermal rearrangements of 1-ethynyl-2-methylcyclopropane: a computational study.

In this research, a comprehensive theoretical investigation of the thermal rearrangements of 1-ethynyl-2-methylcyclopropane is carried out employing density functional theory (DFT), with the B3LYP functional, and high-level ab initio methods, such as the complete active space self-consistent field (CASSCF), multireference second-order Møller-Plesset perturbation theory (MRMP2), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. In all computations Pople's polarized triple-ζ split valence basis set, 6-311G(d,p), is utilized. The potential energy surface (PES) for the relevant system is explored to provide a theoretical account of the experiments by Hopf, Ellis and Frey, Huntsman et al., and Berson. The computational results herein on the target system show that the thermal aromatization reaction does not proceed via conversion of 1,2,5-hexatriene (2) to 1,3,5-hexatriene (10a) as proposed by Hopf. Indeed, the reaction proceeds via conversion of 5 and 6 to bicyclo[3.1.0]hexene (9) as suggested by Huntsman et al.

Potential energy surfaces for rearrangements of Berson trimethylenemethanes.

In this research, thermal rearrangements of the Berson trimethylenemethanes (Berson-TMMs) have been investigated by employing density functional theory (DFT) and high-level ab initio methods, such as the complete active space self-consistent field (CASSCF), multireference second-order Møller-Plesset perturbation theory (MRMP2), multireference configuration interaction singles and doubles (MRCISD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. In all computations Pople's polarized triple-ζ split valence basis set, 6-311G(d,p), is utilized. The relevant portions of the lowest-energy, singlet-spin potential energy surface of the C(4)H(6) (parent TMM), C(6)H(8) (Berson-TMMa), and C(8)H(12) (Berson-TMMc) chemical systems have been explored in order to determine the reaction energies and activation parameters accurately, with the ultimate objective of providing a theoretical account of experiments by Berson on TMMc. The nature of the orthogonal and the planar structures of the parent TMM have been clarified in this study. We have concluded that the orthogonal TMM (1)B(1) minimum has a C(2v) symmetry structure, and there is no pyramidalization in the unique methylene group. It lies at 13.9 kcal mol(-1) above the triplet minimum (3)B(2) at MRCISD level. The closed-shell (1)A(1) state of the planar TMM is not a true minimum but a transition structure (TS) for 180° rotation of the unique methylene group in the orthogonal TMM minimum. It lies at 3.0 kcal mol(-1) above (1)B(1). The planar structures are also involved in the interchange of equivalent orthogonal TMMs (o(1), o(2), o(3)). Many features of the parent TMM are retained in TMMa and TMMc, despite the constraints imposed by the five-membered ring in the latter species. Thus, ring closure to the bicyclic molecules 3a (3c) and 5a (5c) takes place similarly to that in the parent TMM. Likewise, planar TMMa (TMMc) structures are TSs, while orthogonal ones are true minima. The adiabatic singlet-triplet gaps are also similar, being 14.7 (13.0) and 16.5 (16.2) kcal mol(-1) in the orthogonal (o(1)) and planar TMMa (TMMc), respectively. It has been shown here that the substantial reductions in the ring-opening barriers of MCP derivatives 3a (3c) and 5a (5c) can be largely attributed to ring strain in the former and π-bond strain in the latter species.

Theoretical study of thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane.

In this research, a comprehensive theoretical investigation of the thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane is carried out employing density functional theory (DFT) and high level ab initio methods, such as the complete active space self-consistent field (CASSCF), multireference second-order Møller-Plesset perturbation theory (MRMP2), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. The potential energy surface (PES) for the relevant system is explored to provide a theoretical account of pyrolysis experiments by Huntsman, Baldwin, and Roth on the target system. The rate constants and product distributions are calculated using theoretical kinetic modelings. The rate constant for each isomerization reaction is computed using the transition state theory (TST). The simultaneous first-order ordinary-differential equations are solved numerically for the relevant system to obtain time-dependent concentrations, hence the product distributions at a given temperature. Our computed energy values (reaction energies and activation parameters) are in agreement with Roth's experiments and the product distributions of Huntsman's experiments at 340 and 385 °C with various reaction times, while simulated product fractions are in qualitative accordance with Baldwin's experiment.

Intermolecular acetaldehyde and dimethoxymethane formation mechanisms via ethenol and methoxymethylene precursors in reactions of atomic carbon with methanol: a computational study.

Atomic carbon, a reactive intermediate abundant in the interstellar medium (ISM) can participate in various energetically demanding reactions in its extremely long living (69 min) first excited singlet state ((1)D). Several studies on reactions of oxygen containing species with carbon atoms have been reported, however mechanistic details of the title reaction remain obscure. We report here quantum chemical studies on reactions of methanol with (3)P and (1)D carbon atoms at the CCSD(T)/cc-pVTZ level of theory, with which experimentally well known facile CO production, intermolecular acetaldehyde formation, and intermolecular dimethoxymethane production mechanisms are explained. Energetics of the fragmentation, O-H insertion, C-H insertion, and O-C insertion channels on the triplet and singlet surfaces are studied. The CO production mechanism by C ((1)D) is identified as an oxygen abstraction and a triplet PES seems non-operative. Presenting novel features for the intermolecular reaction channels, current findings may be applicable to C + ROR reactions.

Competing pathways in the [2 + 2] cycloadditions of cyclopentyne and benzyne. A DFT and ab initio study.

The [2 + 2] cycloadditions of cyclopentyne and benzyne to ethylene are explored at the B3LYP and CASSCF levels, supplemented by CCSD(T) and CAS-MP2 calculations at the stationary points. The biradical path in the benzyne system is computed to be about 4.1 kcal/mol lower than the concerted path, consistent with the experimentally observed loss of original stereochemistry in this cycloaddition. However, computations fail to confirm the 99% stereoretention in the corresponding reaction of cyclopentyne. The concerted and biradical paths in the latter reaction are found to involve nearly isoenergetic barriers, thus predicting only about 75% stereoretention. More sophisticated theoretical methods seem to be needed to resolve the issue in the cyclopentyne system.

Transition structures, energetics, and secondary kinetic isotope effects for cope rearrangements of cis-1,2-divinylcyclobutane and cis-1,2-divinylcyclopropane: a DFT study.

The minimum energy reaction paths and secondary kinetic isotope effects (KIE) for the Cope rearrangements of cis-1,2-divinylcyclobutane and cis-1,2-divinylcyclopropane obtained by (U)B3LYP calculations are reported. Both reactions proceed through endo-boatlike reaction paths, and have aromatic transition states. The predicted activation energies are in agreement with the experimental data. The reaction paths of the rearrangements are intervened by enantiomerization saddle points of the products (and the reactant in the case of divinylcyclobutane). The calculated KIEs are similar in the two systems, and consistent with the geometries of the transition structures. There is computational evidence that the isotope effect associated with the conversion of a pure sp(2) C-H bond into a pure sp(3) one might be the same in all molecules. The predicted KIEs agree with experiment for divinylcyclopropane, but not for divinylcyclobutane.

Somatostatin infusion withdrawal in the diagnosis of childhood growth hormone deficiency.

OBJECTIVE: An evaluation of growth hormone (GH) testing for GH deficiency (GHD) in childhood is confounded by the lack of a world-wide consensus on the definition of GHD. Although a single GH test remains the most powerful biochemical tool in the evaluation of a child with growth failure, the test remains far from ideal. Withdrawal of somatostatin (SS) infusion is followed by a rebound rise of GH thought to be mediated by endogenous GH-releasing hormone (GHRH) function. This study was designed to compare the GH response to 90 min SS infusion in children with normal GH secretion versus children with GH deficiency. METHODS: Ten children with GHD and 10 healthy controls (NC) have been evaluated for GH response to somatostatin infusion withdrawal (SSIW) and compared with response of two provocative tests, glucagon plus propranolol test and L-Dopa test. All children received constant infusion of somatostatin for 90 min (3 microg/kg per h, Stilamin, Serono, Aubonne, Switzerland). In order to determine GH, blood samples were obtained 90 min before the SS infusion and 0, 15, 30, 45, 60, 75, and 90 min after the cessation of infusion. RESULTS: Growth hormone peak levels with SSIW were significantly lower in GH deficient children than in healthy children (2.5 +/- 1.2 ng/dL, vs 21.9 +/- 5.3 ng/dL, respectively, P < 0.01). No adverse effects were observed during or after somatostatin infusion. CONCLUSION: In the present study, SSIW elicited a significant GH rise in healthy children but not in children with GH deficiency. Although further controlled studies using more data are necessary to expand these findings, the results suggested that children with GH deficiency can be reliably discriminated from healthy children by SSIW.

Prevalence of Mycoplasma pneumoniae in children in Diyarbakir, the south-east of Turkey.

BACKGROUND: Mycoplasma pneumoniae is a well known causative agent of infection in childhood but clinical presentation may be variable. History and physical examination may not be so helpful for the diagnosis. It is difficult to culture this infectious agent, with the culture technique for the multiplication of the organism for routine investigation hard to obtain. The determination of exposure and prevalence of the disease of any region should be helpful for clinical diagnosis. In this study, we aimed to determine the seroprevalence of M. pneumoniae in children aged 0-14 years in Diyarbakir and establish the distribution of infection prevalence of various age groups of children. METHODS: Thirty streets were determined according to the cluster method for the 0-6 years age group. In this age group, a total of 180 blood samples were collected; so that there were 30 samples for each age. For children aged 7-14 years, elementary school children were selected. There were 70 elementary schools in the city and 14 schools were randomly selected according to the randomized numbers table with a 20% sample. Finally, 276 blood samples were collected. Mycoplasma pneumoniae was determined by using the enzyme immunoassay method. For this method MELOTEST Mycoplasma IgG reagent was used. RESULTS: The highest seropositivity rate was encountered at 10 years of age (65%) and lowest was at 2 years of age (0%). The overall M. pneumoniae seropositivity was 27% when all ages were considered together. The first 2 years of age excluded this rate and was 31.9%. A sudden increase of seropositivity was observed at 7 years of age. CONCLUSIONS: Increasing seroprevalence rates of M. pneumoniae after 2 years of age should alert clinicians to consider the organism in the differential diagnosis of infectious diseases in this age group. The low seroprevalence rates in the first 2 years of age was thought to be due to low risk of community-based spread of the organism in this age group. The most prominent increase in seroprevalence was at 10 years of age. This data indicated that M. pneumoniae should be kept in mind while making differential diagnosis of infections. The spreading of disease and community-based transmission is also important to consider. In our study, seroprevalence rates increased at 6 and 7 years of age, at the beginning of the school age as community-based transmission takes place most commonly in crowded circumstances. In conclusion, M. pneumoniae should be thought as an important infectious agent in childhood for all age groups.