Abstract: Data mining incorporates a group of statistical
methods used to analyze a set of information, or a data set. It operates
with models and algorithms, which are powerful tools with the great
potential. They can help people to understand the patterns in certain
chunk of information so it is obvious that the data mining tools have
a wide area of applications. For example in the theoretical chemistry
data mining tools can be used to predict moleculeproperties or
improve computer-assisted drug design. Classification analysis is one
of the major data mining methodologies. The aim of thecontribution
is to create a classification model, which would be able to deal with a
huge data set with high accuracy. For this purpose logistic regression,
Bayesian logistic regression and random forest models were built
using R software. TheBayesian logistic regression in Latent GOLD
software was created as well. These classification methods belong to
supervised learning methods.
It was necessary to reduce data matrix dimension before construct
models and thus the factor analysis (FA) was used. Those models
were applied to predict the biological activity of molecules, potential
new drug candidates.
Abstract: In this paper, a one-dimensional numerical approach is
used to study the effect of applying electrohydrodynamics on the
temperature and species mass fraction profiles along the microcombustor.
Premixed mixture is H2-Air with a multi-step chemistry
(9 species and 19 reactions). In the micro-scale combustion because
of the increasing ratio of area-to-volume, thermal and radical
quenching mechanisms are important. Also, there is a significant heat
loss from the combustor walls. By inserting a number of electrodes
into micro-combustor and applying high voltage to them corona
discharge occurs. This leads in moving of induced ions toward
natural molecules and colliding with them. So this phenomenon
causes the movement of the molecules and reattaches the flow to the
walls. It increases the velocity near the walls that reduces the wall
boundary layer. Consequently, applying electrohydrodynamics
mechanism can enhance the temperature profile in the microcombustor.
Ultimately, it prevents the flame quenching in microcombustor.
Abstract: Fourier transform infrared (FT-IR) spectroscopic imaging
is an emerging technique that provides both chemically and
spatially resolved information. The rich chemical content of data
may be utilized for computer-aided determinations of structure and
pathologic state (cancer diagnosis) in histological tissue sections for
prostate cancer. FT-IR spectroscopic imaging of prostate tissue has
shown that tissue type (histological) classification can be performed to
a high degree of accuracy [1] and cancer diagnosis can be performed
with an accuracy of about 80% [2] on a microscopic (≈ 6μm)
length scale. In performing these analyses, it has been observed
that there is large variability (more than 60%) between spectra from
different points on tissue that is expected to consist of the same
essential chemical constituents. Spectra at the edges of tissues are
characteristically and consistently different from chemically similar
tissue in the middle of the same sample. Here, we explain these
differences using a rigorous electromagnetic model for light-sample
interaction. Spectra from FT-IR spectroscopic imaging of chemically
heterogeneous samples are different from bulk spectra of individual
chemical constituents of the sample. This is because spectra not
only depend on chemistry, but also on the shape of the sample.
Using coupled wave analysis, we characterize and quantify the nature
of spectral distortions at the edges of tissues. Furthermore, we
present a method of performing histological classification of tissue
samples. Since the mid-infrared spectrum is typically assumed to
be a quantitative measure of chemical composition, classification
results can vary widely due to spectral distortions. However, we
demonstrate that the selection of localized metrics based on chemical
information can make our data robust to the spectral distortions
caused by scattering at the tissue boundary.
Abstract: Petrology and geochemical characteristics of granitic
rocks from South Sulawesi, especially from Polewaliand Masamba
area are presented in order to elucidate their origin of magma and
geodynamic setting. The granitic rocks in these areas are dominated by
granodiorite and granite in composition. Quartz, K-feldspar and
plagioclase occur as major phases with hornblende and biotite as
major ferromagnesian minerals. All of the samples were plotted in
calc-alkaline field, show metaluminous affinity and typical of I-type
granitic rock. Harker diagram indicates that granitic rocks experienced
fractional crystallization during magmatic evolution. Both groups
displayed an extreme enrichment of LILE, LREE and a slight negative
Eu anomaly which resemble upper continental crust affinity. They
were produced from partial melting of upper continental crust and
have close relationship of sources composition within a suite. The
geochemical characteristics explained the arc related subduction
environment which later give an evidence of continent-continent
collision between Australia-derived microcontinent and Sundalandto
form continental arc environment.
Abstract: It is well known that Logistic Regression is the gold
standard method for predicting clinical outcome, especially
predicting risk of mortality. In this paper, the Decision Tree method
has been proposed to solve specific problems that commonly use
Logistic Regression as a solution. The Biochemistry and
Haematology Outcome Model (BHOM) dataset obtained from
Portsmouth NHS Hospital from 1 January to 31 December 2001 was
divided into four subsets. One subset of training data was used to
generate a model, and the model obtained was then applied to three
testing datasets. The performance of each model from both methods
was then compared using calibration (the χ2 test or chi-test) and
discrimination (area under ROC curve or c-index). The experiment
presented that both methods have reasonable results in the case of the
c-index. However, in some cases the calibration value (χ2) obtained
quite a high result. After conducting experiments and investigating
the advantages and disadvantages of each method, we can conclude
that Decision Trees can be seen as a worthy alternative to Logistic
Regression in the area of Data Mining.