Search results for "Discriminant Analysis"
showing 10 items of 229 documents
Urine Testing During Treatntent Predicts Cocaine Abstinence
2010
The objective of this study was to analyze the influence of the variables that predict cocaine abstinence on an outpatient program for the treatment of addiction to this substance. Participants were 80 patients (85% men and 15% women) selected at random from those receiving treatment at a Spanish health service outpatient unit. For detecting the predictor variables the authors carried out a chi-square automatic interaction detection (CHAID) analysis. Logistic regression analysis and discriminant analysis were performed to estimate the probability of abstinence according to/using the predictor variables detected by CHAID analysis. Abstinence rate after six months of treatment was 37.5%. The …
Metabolomic profiling in blood from umbilical cords of low birth weight newborns
2012
AbstractBackgroundLow birth weight has been linked to an increased risk to develop obesity, type 2 diabetes, and hypertension in adult life, although the mechanisms underlying the association are not well understood. The objective was to determine whether the metabolomic profile of plasma from umbilical cord differs between low and normal birth weight newborns.MethodsFifty healthy pregnant women and their infants were selected. The eligibility criteria were being born at term and having a normal pregnancy. Pairs were grouped according to their birth weight: low birth weight (LBW, birth weight < 10thpercentile, n = 20) and control (control, birth weight between the 75th-90thpercentiles, n…
Assessment of haemophilic arthropathy through balance analysis: a promising tool
2019
[EN] The purpose of this study was to develop a tool able to distinguish between subjects who have haemophilic arthropathy in lower limbs and those who do not by analyzing the centre of pressure displacement. The second objective was to assess the possible different responses of haemophiliacs and healthy subjects by creating a classifier that could distinguish between both groups. Fiftyfour haemophilic patients (28 with and 26 without arthropathy) and 23 healthy subjects took part voluntarily in the study. A force plate was used to measure postural stability. A total of 276 centre of pressure displacement parameters were calculated under different conditions: unipedal/bipedal balance with e…
Classification of vegetable oils according to their botanical origin using amino acid profiles established by direct infusion mass spectrometry.
2007
Amino acid profiles, established by direct infusion mass spectrometry, have been used to classify vegetable oils according to their botanical origin. The proteins present in hazelnut, sunflower, corn, soybean, olive, avocado, peanut and grapeseed oils were precipitated with acetone, and the residue was hydrolyzed in acid medium, diluted in a hydrochloric acid/ethanol mixture, and infused into the mass spectrometer. The spectra of the hydrolyzed protein extracts showed [M+H]+ ions of the following amino acids: glycine, alanine, serine, proline, valine, threonine, cysteine, isoleucine + leucine, aspartic acid, lysine, glutamic acid, methionine, histidine, phenylalanine, arginine and tyrosine.…
Démarche statistique pour la sélection des indicateurs par Random Forests pour la surveillance de la qualité des sols
2013
The volume of data, and the large number of biological variables to be tested (one hundred), require analytical techniques, such asRandom Forests, which can overcome the problem of multi-colinearity for the selection of indicators, sensitive to various factors.Random Forests methodology is appropriate for the selection of the most discriminant variables. So, we searched for the best wayto select them, by bringing together all biological variables, representing the Microflora and Fauna. This approach focuses on impactindicators from the Bio2 program, indicators of flora and indicators of accumulation (snails) were not included.This work has been implemented on the three factors of discrimina…
Theoretical prediction of the native fluorescence of pharmaceuticals
2009
At present, to search fluorescent compounds or to increase the native fluorescence is an active research line specially and not only with analytical purposes. On some analytical areas and from the early times of applications of fluorescence (mid-fifties) the fluorimeter was defined as the suitable detector for determination of pharmaceuticals and subsequently, this detection mode has been widely applied. Therefore, it is mandatory to develop new strategies to discover or to enhance in a simple way the native fluorescence of organic compounds to increase the number of analytes to be determined by direct fluorescence. In the present paper are studied further applications of a new tool suitabl…
Prediction of the chemiluminescent behavior of pharmaceuticals and pesticides.
2001
The present paper deals with the first attempt to apply molecular connectivity calculations to predict a chemical property with analytical usefulness: the chemiluminescent behavior of substances when reacted with common oxidants in a liquid phase. Preliminary evidence when searching for new direct CL methods consisted of the examination of analyte reaction with a wide range of oxidants and media. This task, which results in time-consuming and trial-and-error expensive procedures, is necessary due to ensure empirical or theoretical rules for CL prediction are available. On the other hand, in quantitative structure-activity relationship studies, molecular connectivity is a topological method …
Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental asses…
2004
Abstract Helminth infections are a medical problem in the world nowadays. In this paper a novel atom-level chemical descriptor has been applied to estimate the anthelmintic activity. Total and local linear indices and linear discriminant analysis were used to obtain a quantitative model that discriminates between anthelmintic and non-anthelmintic drug-like compounds. The discriminant model has an accuracy of 90.11% in the training set, with a high Matthews’ correlation coefficient (MCC = 0.80). To assess the robustness and predictive power of the obtained model, internal (leave-n-out) and external validation process was performed. The QSAR model correctly classified 88.55% of compounds in t…
New antifungals selected by molecular topology.
1999
Abstract Molecular topology has been applied to find the new lead antimycotic compounds. Among the selected compounds stands out 3,3′-(4,4′ - Biphenylene)bis(2,5-diphenyl-2H-tetrazolium chloride), Benztropine mesylate and Dicyclopentamethylenethiuram disulphide, with minimum inhibitory concentrations between 1.6 and 2 μg / mL.
QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents
2015
The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of organic molecules. To this effect, non-stochastic (NS) and simple-stochastic (SS) atom-based quadratic indices are used to codify chemical information for a comprehensive dataset of 2478 compounds having a great structural variability, with 1087 of them being antifungal agents, covering the broadest antifungal mechanisms of action known so far. The NS and SS index-based antifungal activity classification models obtained using linear discriminant analysis (LDA) yield correct classification percentages of 90.73% and 92.47%, respectively, for the training set. Additionally, these models are able to correc…