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Soft Independent Modelling Of Class Analogies
Soft independent modelling by class analogy (SIMCA) is a statistics, statistical method for Supervised learning, supervised classification of data. The method requires a training data set consisting of samples (or objects) with a set of attributes and their class membership. The term soft refers to the fact the classifier can identify samples as belonging to multiple classes and not necessarily producing a classification of samples into non-overlapping classes. Method In order to build the classification models, the samples belonging to each class need to be analysed using principal component analysis (PCA); only the significant components are retained. For a given class, the resulting model then describes either a line (for one Principal Component or PC), plane (for two PCs) or hyper-plane (for more than two PCs). For each modelled class, the mean orthogonal distance of training data samples from the line, plane, or hyper-plane (calculated as the residual standard deviation) is us ...
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Statistics
Statistics (from German language, German: ''wikt:Statistik#German, Statistik'', "description of a State (polity), state, a country") is the discipline that concerns the collection, organization, analysis, interpretation, and presentation of data. In applying statistics to a scientific, industrial, or social problem, it is conventional to begin with a statistical population or a statistical model to be studied. Populations can be diverse groups of people or objects such as "all people living in a country" or "every atom composing a crystal". Statistics deals with every aspect of data, including the planning of data collection in terms of the design of statistical survey, surveys and experimental design, experiments.Dodge, Y. (2006) ''The Oxford Dictionary of Statistical Terms'', Oxford University Press. When census data cannot be collected, statisticians collect data by developing specific experiment designs and survey sample (statistics), samples. Representative sampling as ...
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Supervised Learning
Supervised learning (SL) is a machine learning paradigm for problems where the available data consists of labelled examples, meaning that each data point contains features (covariates) and an associated label. The goal of supervised learning algorithms is learning a function that maps feature vectors (inputs) to labels (output), based on example input-output pairs. It infers a function from ' consisting of a set of ''training examples''. In supervised learning, each example is a ''pair'' consisting of an input object (typically a vector) and a desired output value (also called the ''supervisory signal''). A supervised learning algorithm analyzes the training data and produces an inferred function, which can be used for mapping new examples. An optimal scenario will allow for the algorithm to correctly determine the class labels for unseen instances. This requires the learning algorithm to generalize from the training data to unseen situations in a "reasonable" way (see inductive b ...
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Training Data Set
In machine learning, a common task is the study and construction of algorithms that can learn from and make predictions on data. Such algorithms function by making data-driven predictions or decisions, through building a mathematical model from input data. These input data used to build the model are usually divided in multiple data sets. In particular, three data sets are commonly used in different stages of the creation of the model: training, validation and test sets. The model is initially fit on a training data set, which is a set of examples used to fit the parameters (e.g. weights of connections between neurons in artificial neural networks) of the model. The model (e.g. a naive Bayes classifier) is trained on the training data set using a supervised learning method, for example using optimization methods such as gradient descent or stochastic gradient descent. In practice, the training data set often consists of pairs of an input vector (or scalar) and the corresponding ...
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Principal Component Analysis
Principal component analysis (PCA) is a popular technique for analyzing large datasets containing a high number of dimensions/features per observation, increasing the interpretability of data while preserving the maximum amount of information, and enabling the visualization of multidimensional data. Formally, PCA is a statistical technique for reducing the dimensionality of a dataset. This is accomplished by linearly transforming the data into a new coordinate system where (most of) the variation in the data can be described with fewer dimensions than the initial data. Many studies use the first two principal components in order to plot the data in two dimensions and to visually identify clusters of closely related data points. Principal component analysis has applications in many fields such as population genetics, microbiome studies, and atmospheric science. The principal components of a collection of points in a real coordinate space are a sequence of p unit vectors, where th ...
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Hyper-plane
In geometry, a hyperplane is a subspace whose dimension is one less than that of its '' ambient space''. For example, if a space is 3-dimensional then its hyperplanes are the 2-dimensional planes, while if the space is 2-dimensional, its hyperplanes are the 1-dimensional lines. This notion can be used in any general space in which the concept of the dimension of a subspace is defined. In different settings, hyperplanes may have different properties. For instance, a hyperplane of an -dimensional affine space is a flat subset with dimension and it separates the space into two half spaces. While a hyperplane of an -dimensional projective space does not have this property. The difference in dimension between a subspace and its ambient space is known as the codimension of with respect to . Therefore, a necessary and sufficient condition for to be a hyperplane in is for to have codimension one in . Technical description In geometry, a hyperplane of an ''n''-dimensi ...
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Orthogonal Distance
In geometry, the perpendicular distance between two objects is the distance from one to the other, measured along a line that is perpendicular to one or both. The distance from a point to a line is the distance to the nearest point on that line. That is the point at which a segment from it to the given point is perpendicular to the line. Likewise, the distance from a point to a curve is measured by a line segment that is perpendicular to a tangent line to the curve at the nearest point on the curve. The distance from a point to a plane is measured as the length from the point along a segment that is perpendicular to the plane, meaning that it is perpendicular to all lines in the plane that pass through the nearest point in the plane to the given point. Other instances include: *''Point on plane closest to origin'', for the perpendicular distance from the origin to a plane in three-dimensional space *'' Nearest distance between skew lines'', for the perpendicular distance between t ...
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F-distribution
In probability theory and statistics, the ''F''-distribution or F-ratio, also known as Snedecor's ''F'' distribution or the Fisher–Snedecor distribution (after Ronald Fisher and George W. Snedecor) is a continuous probability distribution that arises frequently as the null distribution of a test statistic, most notably in the analysis of variance (ANOVA) and other ''F''-tests. Definition The F-distribution with ''d''1 and ''d''2 degrees of freedom is the distribution of : X = \frac where S_1 and S_2 are independent random variables with chi-square distributions with respective degrees of freedom d_1 and d_2. It can be shown to follow that the probability density function (pdf) for ''X'' is given by : \begin f(x; d_1,d_2) &= \frac \\ pt&=\frac \left(\frac\right)^ x^ \left(1+\frac \, x \right)^ \end for real ''x'' > 0. Here \mathrm is the beta function. In many applications, the parameters ''d''1 and ''d''2 are positive integers, but the distribution is well-define ...
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Goodness Of Fit
The goodness of fit of a statistical model describes how well it fits a set of observations. Measures of goodness of fit typically summarize the discrepancy between observed values and the values expected under the model in question. Such measures can be used in statistical hypothesis testing, e.g. to test for normality of residuals, to test whether two samples are drawn from identical distributions (see Kolmogorov–Smirnov test), or whether outcome frequencies follow a specified distribution (see Pearson's chi-square test). In the analysis of variance, one of the components into which the variance is partitioned may be a lack-of-fit sum of squares. Fit of distributions In assessing whether a given distribution is suited to a data-set, the following tests and their underlying measures of fit can be used: * Bayesian information criterion *Kolmogorov–Smirnov test *Cramér–von Mises criterion *Anderson–Darling test * Shapiro–Wilk test *Chi-squared test *Akaike informat ...
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Receiver Operating Characteristic
A receiver operating characteristic curve, or ROC curve, is a graphical plot that illustrates the diagnostic ability of a binary classifier system as its discrimination threshold is varied. The method was originally developed for operators of military radar receivers starting in 1941, which led to its name. The ROC curve is created by plotting the true positive rate (TPR) against the false positive rate (FPR) at various threshold settings. The true-positive rate is also known as sensitivity, recall or ''probability of detection''. The false-positive rate is also known as ''probability of false alarm'' and can be calculated as (1 − specificity). The ROC can also be thought of as a plot of the power as a function of the Type I Error of the decision rule (when the performance is calculated from just a sample of the population, it can be thought of as estimators of these quantities). The ROC curve is thus the sensitivity or recall as a function of fall-out. In general, if the ...
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Hotelling's T-square Distribution
In statistics, particularly in hypothesis testing, the Hotelling's ''T''-squared distribution (''T''2), proposed by Harold Hotelling, is a multivariate probability distribution that is tightly related to the ''F''-distribution and is most notable for arising as the distribution of a set of sample statistics that are natural generalizations of the statistics underlying the Student's ''t''-distribution. The Hotelling's ''t''-squared statistic (''t''2) is a generalization of Student's ''t''-statistic that is used in multivariate hypothesis testing. Motivation The distribution arises in multivariate statistics in undertaking tests of the differences between the (multivariate) means of different populations, where tests for univariate problems would make use of a ''t''-test. The distribution is named for Harold Hotelling, who developed it as a generalization of Student's ''t''-distribution. Definition If the vector d is Gaussian multivariate-distributed with zero mean and unit ...
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Mahalanobis Distance
The Mahalanobis distance is a measure of the distance between a point ''P'' and a distribution ''D'', introduced by P. C. Mahalanobis in 1936. Mahalanobis's definition was prompted by the problem of identifying the similarities of skulls based on measurements in 1927. It is a multi-dimensional generalization of the idea of measuring how many standard deviations away ''P'' is from the mean of ''D''. This distance is zero for ''P'' at the mean of ''D'' and grows as ''P'' moves away from the mean along each principal component axis. If each of these axes is re-scaled to have unit variance, then the Mahalanobis distance corresponds to standard Euclidean distance in the transformed space. The Mahalanobis distance is thus unitless, scale-invariant, and takes into account the correlations of the data set. Definition Given a probability distribution Q on \R^N, with mean \vec = (\mu_1, \mu_2, \mu_3, \dots , \mu_N)^\mathsf and positive-definite covariance matrix S, the Mahalanobis dis ...
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Chemometrics
Chemometrics is the science of extracting information from chemical systems by data-driven means. Chemometrics is inherently interdisciplinary, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering. In this way, it mirrors other interdisciplinary fields, such as psychometrics and econometrics. Background Chemometrics is applied to solve both descriptive and predictive problems in experimental natural sciences, especially in chemistry. In descriptive applications, properties of chemical systems are modeled with the intent of learning the underlying relationships and structure of the system (i.e., model understanding and identification). In predictive applications, properties of chemical systems are modeled with the intent of predicting new properties or behavior of interest. In both cases, ...
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