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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 ca ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Partial Least Squares Regression
Partial least squares regression (PLS regression) is a statistical method that bears some relation to principal components regression; instead of finding hyperplanes of maximum variance between the response and independent variables, it finds a linear regression model by projecting the predicted variables and the observable variables to a new space. Because both the ''X'' and ''Y'' data are projected to new spaces, the PLS family of methods are known as bilinear factor models. Partial least squares discriminant analysis (PLS-DA) is a variant used when the Y is categorical. PLS is used to find the fundamental relations between two matrices (''X'' and ''Y''), i.e. a latent variable approach to modeling the covariance structures in these two spaces. A PLS model will try to find the multidimensional direction in the ''X'' space that explains the maximum multidimensional variance direction in the ''Y'' space. PLS regression is particularly suited when the matrix of predictors has mo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemometrics And Intelligent Laboratory Systems
''Chemometrics and Intelligent Laboratory Systems'' is a peer-reviewed scientific journal sponsored by the Chemometrics Society and published since 1986 by Elsevier. The current editor-in-chief is R. Tauler (Barcelona, Spain). Abstracting and indexing The journal is abstracted and indexed in Analytical Abstracts, Cambridge Scientific Abstracts, Chemical Abstracts, Current Contents, Current Index to Statistics, EMBASE, Inspec, PubMed, Science Citation Index, and Scopus. According to the ''Journal Citation Reports'', the journal's 2020 impact factor The impact factor (IF) or journal impact factor (JIF) of an academic journal is a scientometric index calculated by Clarivate that reflects the yearly mean number of citations of articles published in the last two years in a given journal, as ... is 3.491. In 2016 the journal's ranking was 15th out of 58 journals in the category "Automation & Control Systems", 29th out of 74 in the category "Chemistry, Analytical", 26th out ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Chemometrics
The ''Journal of Chemometrics'' is a monthly peer-reviewed scientific journal published since 1987 by John Wiley & Sons. It publishes original scientific papers, reviews, and short communications on fundamental and applied aspects of chemometrics. The current editor-in-chief is Age K. Smilde (University of Amsterdam). Abstracting and indexing ''Journal of Chemometrics'' is abstracted and indexed in: * Chemical Abstracts Service * Scopus * Web of Science According to the ''Journal Citation Reports'', the journal has a 2020 impact factor The impact factor (IF) or journal impact factor (JIF) of an academic journal is a scientometric index calculated by Clarivate that reflects the yearly mean number of citations of articles published in the last two years in a given journal, as ... of 2.467, ranking it 27th out of 64 journals in the category "Instruments & Instrumentation", 35th out of 63 journals in the category "Automation & Control Systems", 30th out of 125 journals in th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantitative Structure–activity Relationship
Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of "predictor" variables (X) to the potency of the response variable (Y), while classification QSAR models relate the predictor variables to a categorical value of the response variable. In QSAR modeling, the predictors consist of physico-chemical properties or theoretical molecular descriptors of chemicals; the QSAR response-variable could be a biological activity of the chemicals. QSAR models first summarize a supposed relationship between chemical structures and biological activity in a data-set of chemicals. Second, QSAR models predict the activities of new chemicals. Related terms include ''quantitative structure–property relationships'' (''QSPR'') when a chemical property is modeled as the response variable. "Different properties or be ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Principal Components 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 t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Multivariate Statistics
Multivariate statistics is a subdivision of statistics encompassing the simultaneous observation and analysis of more than one outcome variable. Multivariate statistics concerns understanding the different aims and background of each of the different forms of multivariate analysis, and how they relate to each other. The practical application of multivariate statistics to a particular problem may involve several types of univariate and multivariate analyses in order to understand the relationships between variables and their relevance to the problem being studied. In addition, multivariate statistics is concerned with multivariate probability distributions, in terms of both :*how these can be used to represent the distributions of observed data; :*how they can be used as part of statistical inference, particularly where several different quantities are of interest to the same analysis. Certain types of problems involving multivariate data, for example simple linear regression an ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Infrared Spectroscopy
Infrared spectroscopy (IR spectroscopy or vibrational spectroscopy) is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection. It is used to study and identify chemical substances or functional groups in solid, liquid, or gaseous forms. It can be used to characterize new materials or identify and verify known and unknown samples. The method or technique of infrared spectroscopy is conducted with an instrument called an infrared spectrometer (or spectrophotometer) which produces an infrared spectrum. An IR spectrum can be visualized in a graph of infrared light absorbance (or transmittance) on the vertical axis vs. frequency, wavenumber or wavelength on the horizontal axis. Typical units of wavenumber used in IR spectra are reciprocal centimeters, with the symbol cm−1. Units of IR wavelength are commonly given in micrometers (formerly called "microns"), symbol μm, which are related to the wavenumber in a reciprocal way. A ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Calibration
In measurement technology and metrology, calibration is the comparison of measurement values delivered by a device under test with those of a calibration standard of known accuracy. Such a standard could be another measurement device of known accuracy, a device generating the quantity to be measured such as a voltage, a sound tone, or a physical artifact, such as a meter ruler. The outcome of the comparison can result in one of the following: * no significant error being noted on the device under test * a significant error being noted but no adjustment made * an adjustment made to correct the error to an acceptable level Strictly speaking, the term "calibration" means just the act of comparison and does not include any subsequent adjustment. The calibration standard is normally traceable to a national or international standard held by a metrology body. BIPM Definition The formal definition of calibration by the International Bureau of Weights and Measures (BIPM) is th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Process Analytical Technology
Process analytical technology (PAT) has been defined by the United States Food and Drug Administration (FDA) as a mechanism to design, analyze, and control pharmaceutical manufacturing processes through the measurement of critical process parameters (CPP) which affect the critical quality attributes (CQA). The concept actually aims at understanding the processes by defining their CPPs, and accordingly monitoring them in a timely manner (preferably in-line or on-line) and thus being more efficient in testing while at the same time reducing over-processing, enhancing consistency and minimizing rejects. The FDA has outlined a regulatory framework for PAT implementation. With this framework – according to Hinz – the FDA tries to motivate the pharmaceutical industry to improve the production process. Because of the tight regulatory requirements and the long development time for a new drug, the production technology is "frozen" at the time of conducting phase-2 clinical trials. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Metabonomics
Metabolomics is the scientific study of chemical processes involving metabolites, the small molecule substrates, intermediates, and products of cell metabolism. Specifically, metabolomics is the "systematic study of the unique chemical fingerprints that specific cellular processes leave behind", the study of their small-molecule metabolite profiles. The metabolome represents the complete set of metabolites in a biological cell, tissue, organ, or organism, which are the end products of cellular processes. Messenger RNA (mRNA), gene expression data, and proteomics, proteomic analyses reveal the set of gene products being produced in the cell, data that represents one aspect of cellular function. Conversely, metabolic profiling can give an instantaneous snapshot of the physiology of that cell, and thus, metabolomics provides a direct "functional readout of the physiological state" of an organism. There are indeed quantifiable correlations between the metabolome and the other cellular ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Proteomics
Proteomics is the large-scale study of proteins. Proteins are vital parts of living organisms, with many functions such as the formation of structural fibers of muscle tissue, enzymatic digestion of food, or synthesis and replication of DNA. In addition, other kinds of proteins include antibodies that protect an organism from infection, and hormones that send important signals throughout the body. The proteome is the entire set of proteins produced or modified by an organism or system. Proteomics enables the identification of ever-increasing numbers of proteins. This varies with time and distinct requirements, or stresses, that a cell or organism undergoes. Proteomics is an interdisciplinary domain that has benefited greatly from the genetic information of various genome projects, including the Human Genome Project. It covers the exploration of proteomes from the overall level of protein composition, structure, and activity, and is an important component of functional genomi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Genomics
Genomics is an interdisciplinary field of biology focusing on the structure, function, evolution, mapping, and editing of genomes. A genome is an organism's complete set of DNA, including all of its genes as well as its hierarchical, three-dimensional structural configuration. In contrast to genetics, which refers to the study of ''individual'' genes and their roles in inheritance, genomics aims at the collective characterization and quantification of ''all'' of an organism's genes, their interrelations and influence on the organism. Genes may direct the production of proteins with the assistance of enzymes and messenger molecules. In turn, proteins make up body structures such as organs and tissues as well as control chemical reactions and carry signals between cells. Genomics also involves the sequencing and analysis of genomes through uses of high throughput DNA sequencing and bioinformatics to assemble and analyze the function and structure of entire genomes. Advances in gen ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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