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Chemometrics Society
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, 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 a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Pattern Recognition
Pattern recognition is the automated recognition of patterns and regularities in data. It has applications in statistical data analysis, signal processing, image analysis, information retrieval, bioinformatics, data compression, computer graphics and machine learning. Pattern recognition has its origins in statistics and engineering; some modern approaches to pattern recognition include the use of machine learning, due to the increased availability of big data and a new abundance of processing power. These activities can be viewed as two facets of the same field of application, and they have undergone substantial development over the past few decades. Pattern recognition systems are commonly trained from labeled "training" data. When no labeled data are available, other algorithms can be used to discover previously unknown patterns. KDD and data mining have a larger focus on unsupervised methods and stronger connection to business use. Pattern recognition focuses more on the ... [...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 the f ... [...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. Ge ... [...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 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cheminformatics
Cheminformatics (also known as chemoinformatics) refers to use of physical chemistry theory with computer and information science techniques—so called "''in silico''" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields. Such ''in silico'' techniques are used, for example, by pharmaceutical companies and in academic settings to aid and inform the process of drug discovery, for instance in the design of well-defined combinatorial libraries of synthetic compounds, or to assist in structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied. History Cheminformatics has been an active field in various guises since the 1970s and earlier, with activity in academic departments and commercial pharmaceutical research and de ... [...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 beha ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Talanta
''Talanta'' is a peer-reviewed scientific journal in pure and applied analytical chemistry. It was established in 1958 and is published by Elsevier, with 15 issues per year. In addition to original research articles, ''Talanta'' also publishes review articles and short communications. According to the ''Journal Citation Reports'', it received a 2014 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 3.545, ranking it eleventh out of 74 journals in the category "Chemistry, analytical". As of 2020, its impact factor was 6.057. References Chemistry journals Publications established in 1958 English-language journals Elsevier academic journals Journals published between 13 and 25 times per year {{chem-journal-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Analytical Chemistry (journal)
''Analytical Chemistry'' is a biweekly peer-reviewed scientific journal published since 1929 by the American Chemical Society. Articles address general principles of chemical measurement science and novel analytical methodologies. Topics commonly include chemical reactions and selectivity, chemometrics and data processing, electrochemistry, elemental and molecular characterization, imaging, instrumentation, mass spectrometry, microscale and nanoscale systems, -omics, sensing, separations, spectroscopy, and surface analysis. It is abstracted and indexed in Chemical Abstracts Service, CAB International, EBSCOhost, ProQuest, PubMed, Scopus, and the Science Citation Index Expanded. According to the ''Journal Citation Reports'', it has a 2020 impact factor of 6.986 . The editor-in-chief is Jonathan V. Sweedler (University of Illinois). See also *List of chemistry journals References External links * {{DEFAULTSORT:Analytical Chemistry (Journal) Analytical Chemistry Analytical c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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