Search results for "Linear Discriminant Analysi"

Burned bones forensic investigations employing near infrared spectroscopy

2017

The use of near infrared (NIR) spectroscopy was evaluated, by using chemometric tools, for the study of the environmental impact on burned bones. Spectra of internal and external parts of burned bones, together with sediment samples, were treated by Principal Component Analysis and cluster classification as exploratory techniques to select burned bone samples, less affected by environmental processes, to properly carry out forensic studies. Partial Least Square Discriminant Analysis was used to build a model to classify bone samples based on their burning conditions, providing an efficient and accurate method to discern calcined and carbonized bone. Additionally, Partial Least Square regres…

Use of Leaf and Fruit Morphometric Analysis to Identify and Classify White Mulberry (Morus alba L.) Genotypes

2018

Digital image analysis and multivariate data analysis were used in this study to identify a set of leaf and fruit morphometric traits to discriminate white mulberry (Morus alba L.) cultivars. The trial was conducted using three- to five-year-old potted cuttings of several white mulberry cultivars. 32 leaf morphometric descriptors were recorded in 2011 and 2012 from 11 mulberry cultivars using image analysis of scanned leaves, whereas six fruit descriptors were recorded in 2011 from nine mulberry cultivars. Linear discriminant analysis (LDA) was used to identify a subset of measured variables that could discriminate the cultivars in trial. Biplot analysis, followed by cluster analysis, was p…

Dry selection and wet evaluation for the rational discovery of new anthelmintics

2017

Helminths infections remain a major problem in medical and public health. In this report, atom-based 2D bilinear indices, a TOMOCOMD-CARDD (QuBiLs-MAS module) molecular descriptor family and linear discriminant analysis (LDA) were used to find models that differentiate among anthelmintic and non-anthelmintic compounds. Two classification models obtained by using non-stochastic and stochastic 2D bilinear indices, classified correctly 86.64% and 84.66%, respectively, in the training set. Equation 1(2) correctly classified 141(135) out of 165 [85.45%(81.82%)] compounds in external validation set. Another LDA models were performed in order to get the most likely mechanism of action of anthelmin…

Mass Spectrometry Imaging Differentiates Chromophobe Renal Cell Carcinoma and Renal Oncocytoma with High Accuracy

2020

Background: While subtyping of the majority of malignant chromophobe renal cell carcinoma (cRCC) and benign renal oncocytoma (rO) is possible on morphology alone, additional histochemical, immunohistochemical or molecular investigations are required in a subset of cases. As currently used histochemical and immunohistological stains as well as genetic aberrations show considerable overlap in both tumors, additional techniques are required for differential diagnostics. Mass spectrometry imaging (MSI) combining the detection of multiple peptides with information about their localization in tissue may be a suitable technology to overcome this diagnostic challenge. Patients and Methods: Formalin…

2020

Background Small sample sizes combined with multiple correlated endpoints pose a major challenge in the statistical analysis of preclinical neurotrauma studies. The standard approach of applying univariate tests on individual response variables has the advantage of simplicity of interpretation, but it fails to account for the covariance/correlation in the data. In contrast, multivariate statistical techniques might more adequately capture the multi-dimensional pathophysiological pattern of neurotrauma and therefore provide increased sensitivity to detect treatment effects. Results We systematically evaluated the performance of univariate ANOVA, Welch’s ANOVA and linear mixed effects models …

Search of Chemical Scaffolds for Novel Antituberculosis Agents

2005

3 A method to identify chemical scaffolds potentially active against Mycobacterium tuberculosis is presented. The molecular features of a set of structurally heterogeneous antituberculosis drugs were coded by means of structural invariants. Three tech- niques were used to obtain equations able to model the antituberculosis activity: linear discriminant analysis, multilinear re- gression, and shrinkage estimation-ridge regression. The model obtained was statistically validated through leave-n-out test, and an external set and was applied to a database for the search of new active agents. The selected compounds were assayed in vitro, and among those identified as active stand reserpine, N,N,N…

Scenario-based discrimination of common grapevine varieties using in-field hyperspectral data in the western of Iran

2019

Abstract Field spectroscopy is an accurate, rapid and nondestructive technique for monitoring of agricultural plant characteristics. Among these, identification of grapevine varieties is one of the most important factors in viticulture and wine industry. This study evaluated the discriminatory ability of field hyperspectral data and statistical techniques in case of five common grapevine varieties in the western of Iran. A total of 3000 spectral samples were acquired at leaf and canopy levels. Then, in order to identify the best approach, two types of hyperspectral data (wavelengths from 350 to 2500 nm and 32 spectral indices), two data reduction methods (PLSR and ANOVA-PCA) and two classif…

Estimation of ADME Properties in Drug Discovery: Predicting Caco-2 Cell Permeability Using Atom-Based Stochastic and Non-stochastic Linear Indices

2007

The in vitro determination of the permeability through cultured Caco-2 cells is the most often-used in vitro model for drug absorption. In this report, we use the largest data set of measured P(Caco-2), consisting of 157 structurally diverse compounds. Linear discriminant analysis (LDA) was used to obtain quantitative models that discriminate higher absorption compounds from those with moderate-poorer absorption. The best LDA model has an accuracy of 90.58% and 84.21% for training and test set. The percentage of good correlation, in the virtual screening of 241 drugs with the reported values of the percentage of human intestinal absorption (HIA), was greater than 81%. In addition, multiple …

Four Wellbeing Patterns and their Antecedents in Millennials at Work

2018

Literature suggests that job satisfaction and health are related to each other in a synergic way. However, this might not always be the case, and they may present misaligned relationships. Considering job satisfaction and mental health as indicators of wellbeing at work, we aim to identify four patterns (i.e., satisfied-healthy, unsatisfied-unhealthy, satisfied-unhealthy, and unsatisfied-healthy) and some of their antecedents. In a sample of 783 young Spanish employees, a two-step cluster analysis procedure showed that the unsatisfied-unhealthy pattern was the most frequent (33%), followed by unsatisfied-healthy (26.6%), satisfied-unhealthy (24.8%) and, finally, the satisfied-healthy patter…

Sensing gastric cancer via point‐of‐care sensor breath analyzer

2021

Background Detection of disease by means of volatile organic compounds from breath samples using sensors is an attractive approach to fast, noninvasive and inexpensive diagnostics. However, these techniques are still limited to applications within the laboratory settings. Here, we report on the development and use of a fast, portable, and IoT-connected point-of-care device (so-called, SniffPhone) to detect and classify gastric cancer to potentially provide new qualitative solutions for cancer screening. Methods A validation study of patients with gastric cancer, patients with high-risk precancerous gastric lesions, and controls was conducted with 2 SniffPhone devices. Linear discriminant an…