Chemical Analysis Metadata Platform (ChAMP) Ontology version 0.2
Antony Williams
OWL-DL
Stuart Chalk
The Chemical Analysis Ontology (CAO) is an ontology developed as part of the Chemical Analaysis Metadata Project (ChAMP) as a resource to semantically annotate standards developed using the ChAMP platform. For more information go to http://champ-project.org.
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Contributor
An entity responsible for making contributions to the content of the resource.
Examples of a Contributor include a person, an organisation, or a service. Typically, the name of a Contributor should be used to indicate the entity.
Coverage
Coverage will typically include spatial location (a place name or geographic coordinates), temporal period (a period label, date, or date range) or jurisdiction (such as a named administrative entity). Recommended best practice is to select a value from a controlled vocabulary (for example, the Thesaurus of Geographic Names [TGN]) and that, where appropriate, named places or time periods be used in preference to numeric identifiers such as sets of coordinates or date ranges.
The extent or scope of the content of the resource.
Creator
An entity primarily responsible for making the content of the resource.
Examples of a Creator include a person, an organisation, or a service. Typically, the name of a Creator should be used to indicate the entity.
Date
A date associated with an event in the life cycle of the resource.
Typically, Date will be associated with the creation or availability of the resource. Recommended best practice for encoding the date value is defined in a profile of ISO 8601 [W3CDTF] and follows the YYYY-MM-DD format.
Description
An account of the content of the resource.
Description may include but is not limited to: an abstract, table of contents, reference to a graphical representation of content or a free-text account of the content.
Format
The physical or digital manifestation of the resource.
Typically, Format may include the media-type or dimensions of the resource. Format may be used to determine the software, hardware or other equipment needed to display or operate the resource. Examples of dimensions include size and duration. Recommended best practice is to select a value from a controlled vocabulary (for example, the list of Internet Media Types [MIME] defining computer media formats).
Resource Identifier
An unambiguous reference to the resource within a given context.
Recommended best practice is to identify the resource by means of a string or number conforming to a formal identification system. Example formal identification systems include the Uniform Resource Identifier (URI) (including the Uniform Resource Locator (URL)), the Digital Object Identifier (DOI) and the International Standard Book Number (ISBN).
Language
A language of the intellectual content of the resource.
Recommended best practice is to use RFC 3066 [RFC3066], which, in conjunction with ISO 639 [ISO639], defines two- and three-letter primary language tags with optional subtags. Examples include "en" or "eng" for English, "akk" for Akkadian, and "en-GB" for English used in the United Kingdom.
Publisher
An entity responsible for making the resource available
Examples of a Publisher include a person, an organisation, or a service. Typically, the name of a Publisher should be used to indicate the entity.
Relation
Recommended best practice is to reference the resource by means of a string or number conforming to a formal identification system.
A reference to a related resource.
Rights Management
Typically, a Rights element will contain a rights management statement for the resource, or reference a service providing such information. Rights information often encompasses Intellectual Property Rights (IPR), Copyright, and various Property Rights. If the Rights element is absent, no assumptions can be made about the status of these and other rights with respect to the resource.
Information about rights held in and over the resource.
Source
A reference to a resource from which the present resource is derived.
The present resource may be derived from the Source resource in whole or in part. Recommended best practice is to reference the resource by means of a string or number conforming to a formal identification system.
Subject and Keywords
The topic of the content of the resource.
Typically, a Subject will be expressed as keywords, key phrases or classification codes that describe a topic of the resource. Recommended best practice is to select a value from a controlled vocabulary or formal classification scheme.
Title
Typically, a Title will be a name by which the resource is formally known.
A name given to the resource.
Resource Type
The nature or genre of the content of the resource.
Type includes terms describing general categories, functions, genres, or aggregation levels for content. Recommended best practice is to select a value from a controlled vocabulary (for example, the DCMI Type Vocabulary [DCMITYPE]). To describe the physical or digital manifestation of the resource, use the Format element.
Category of metadata about a 'ChAMP based' data package not about the chemical analysis described therein
General, descriptive information that characterises a chemical analysis
Information describing the people who are responsible for the analysis and place(s) where it occured
Analyte is used here as a more general term to represent the thing(s) that are determined in the analysis. Includes classes of compounds, physical properties, functional groups etc. Is there a better term?
Information describing a the analyte(s) determined in a chemical analysis
Information describing a sample (and how it is sampled) that is analyzed in a chemical analysis
Process(es) by which a sample is prepared for chemical analysis
Information about the analytical technique and/or instrumentation used to perform the chemical analysis
Information that indicates the quality (appropriateness) of the chemical analysis for its intended application
Abstract concepts important to the chemical analysis described
The process of determining the presence/absence and/or concentration of one or more chemical substances in a sample material
An analytical technique is a method that is used to determine the concentration, detect the presence, or structure of a chemical entity
Derived from http://en.wikipedia.org/wiki/Analytical_technique
The situation that the chemical analysis process is been developed for use in
The role a person plays in a chemical analysis
Named general group of chemical substances identified as a specific class by structure, use, size, or action
Properties (qualities) that exist for all material entities existing in physical space
As opposed to physical state of matter, the chemical state is considered as the nature of a chemical substance relative to existing conditions and chemical processes acting on the substance
The material within which one or more chemical substances is being determined. In other words, all the chemical substance in a material other than those being determined in a chemical analysis procedure.
In chemical analysis sensitivity refers to the magnitude of signal an instrument gives relative to its concentration. If a method has better sensitivity than another it produces a bigger signal for the same concentration and thus, generally, the analysis produces a more precise estimate of an analytes concentration.
A physical method of separation in which the components to be separated are distributed between two phases, one of which is stationary (stationary phase) while the other (the mobile phase) moves in a definite direction. Performed as part of chemical analysis procedure (not preparative procedure).
String of characters that uniquely identifies an entity
A string used to identify a chemical entity
Base quantity in the system of quantities upon which SI is based. It is the number of elementary entities divided by the Avogadro constant. Since it is proportional to the number of entities, the proportionality constant being the reciprocal Avogadro constant and the same for all substances, it has to be treated almost identically with the number of entities. Thus the counted elementary entities must always be specified. The words 'of substance' may be replaced by the specification of the entity, for example: amount of chlorine atoms, nCl, amount of chlorine molecules, nCl2. No specification of the entity might lead to ambiguities [amount of sulfur could stand for nS, nS8, etc.], but in many cases the implied entity is assumed to be known: for molecular compounds it is usually the molecule [e.g. amount of benzene usually means n C6H6], for ionic compounds the simplest formula unit [e.g. amount of sodium chloride usually means nNaCl] and for metals the atom [e.g. amount of silver usually stands for nAg]. In some derived quantities the words 'of substance' are also omitted, e.g. amount concentration, amount fraction. Thus in many cases the name of the base quantity is shortened to amount and to avoid possible confusion with the general meaning of the word the attribute chemical is added. The chemical amount is hence the alternative name for amount of substance. In the field of clinical chemistry the words 'of substance' should not be omitted and abbreviations such as substance concentration (for amount of substance concentration) and substance fraction are in use. The quantity had no name prior to 1969 and was simply referred to as the number of moles.
Green Book, 2nd ed.: IUPAC Quantities, Units and Symbols in Physical Chemistry. Second Edition, Blackwell Scientific Publications, Oxford, 1993.
The process of bringing together multiple portions of material sampled from different locations into one homogenized material
The degree to which a property or a constituent is uniformly distributed throughout a quantity of material. A material may be homogeneous with respect to one analyte or property but heterogeneous with respect to another. The degree of heterogeneity (the opposite of homogeneity) is the determining factor of sampling error.
Collection of a representative sample from a population prior to a chemical analysis. This can be specific event or a reference to a research trip.
The position of a material entity relative to sea-level and closer to earths center
The position of a material entity relative to sea-level and further away from earths center
Properties of events where a portion of material is taken from a population of material which may or may not be at some geographic location
Written procedure for how to sample a material entity from a population of that entity
Equipment that is used in the field in the collection of samples for chemical analysis
The addition of chemical substances to stabilize the concentration/amount of the analyte(s) in a field sample for a long enough time period such that accurate results may be obtained.
Roles that material entities play as part of sampling process
Chemical entity that acts as a stabilizing agent for a sample. As a result of its action, the sample concentration of an analyte chemical entity is kept constant for extended period of time, such that it can be analyzed and an accurate estimate of the concentration of the analyte determined.
Vessel used to store a sample after it has been collected. Normally made of glass or plastic. Must be free from labile chemical substances that could potentially contaminate the sample.
Information about how a sample was stored, e.g. temperature, pressure, atmosphere, light exposure etc.
Materials used to perform a chemical analysis including solutions, chemicals, glassware, and analytical components (e.g. analytical column, SPE cartridge, etc.)
Defined process by which a sample is modified in preparation for chemical analysis in order to minimize sample matrix effects on the analyte concentration
Methods by which physical/chemical processing of samples are performed prior to chemical analysis
The maximum time between sampling and analysis such that the concentration of an determined analyte is deemed accurate, i.e. there has been no degradation of the analyte concentration
Chain of custody is a process that must be followed for evidence to be legally defensible (acceptable to courts and government agencies). It involves these main elements: * The evidence collector properly identifies the evidence. * The evidence collector must be a neutral party who has no personal interest in the test results (e.g., a hospital, clinic, or laboratory staff person). * The evidence collector tamper-proofs and secures evidence at the collection site.
A systematic error in the measure of a signal caused by the presence of concomitants in a sample.
Chemical analysis concept that represents a process, perspective, or facet, e.g. standard, preconcentration, spike recovery
A device or a combination of devices used to carry out an analytical process. The analytical process is all or part of the analytical procedure that encompasses all steps from the introduction of the sample or the test portion to the production of the result. An analytical instrument may carry out single or multiple analytical procedures. In the latter case it may be selective, i.e. designed to carry out any requested combination of procedures within the set, on each specimen.
Process of chemical analysis that is performed using traditional bench glassware physically manipulated by an analyst
Identifier given by the instrument manufacturer that identifies the type of instrument
Unique number to identify a specific instrument of an instrument model given by the instrument manufacturer
Name of the software used to control an instruments operation
Version of the software used to control an instruments operation
Name of the operating system on which the instrument control software runs
Control software operating system version
Version of the operating system on which the instrument control software runs
A device that is peripheral to an analytical instrument and adds a specific functionality that supports the operation of the analytical instrument
Textual representation of the arrangement or layout of a scientific instrument in enough detail that it allows other scientists to replicate the arrangement.
Numeric values used to characterise the quality of an chemical analysis methodology
Numeric value from a chemometric test peformed on data from a chemical analysis
A numeric value determined from a validation process that allows an estimate of accuracy, or assess reliability over time or across laboratories
Analysis of a sample of a standard reference material or certified reference material to verify the accuracy of chemical analysis procedure. The data item contains the mean concentration and the confidence interval.
Analysis of a sample spiked with a known amount of analyte. The result is compared to the analysis portion of the same sample and the different is compared to the amount of analyte added. If the difference in the results is equivalent ot the amount added then the recovery is deemed 100%.
A chemical substance that is being investigated as to its presence and/or concentration in a sample using a chemical analysis procedure
The maintenance and statement of the quality of a product (data set, etc.) specifically that it meets or exceeds some minimum standard based on known, testable criteria.
The term secondary standard can also be applied to a substance whose active agent contents have been found by comparison against a primary standard.
Reaction of acidic chemical substance with a basic chemical substance to form water and a salt. The pH of the resulting solution is more 'neutral' (close to pH 7) than each of the reactants alone.
For Brønsted acids the tendency of a compound to act as a hydron (proton) donor. It can be quantitatively expressed by the acid dissociation constant of the compound in water or some other specified medium. For Lewis acids it relates to the association constants of Lewis adducts and π adducts.
A chemical substance that is the pharmacologically active ingredient of a pharmaceutical
Set of data (either measurement or result data) that constitutes a logical grouped entity for the purpsose of deriving additional information (visual, textual, or numeric). For example, calibration data.
Roles that material entities play as part of a chemical analysis procedure
A role of performing a chemical analysis of a sample
Containers, utensils, and apparati that are used in a chemical laboratory and are made of glass
A homogeneous mixture of two chemical substances in a solid. Commonly one metal dissolved in another.
A group of related (either through structure, chemical reactivity, or usage) chemical substances that can be determined by a specific chemical analysis procedure, e.g. PAH's, PCB's, heavy metals, etc.
Glass apparati that are used in the process of performing chemical analysis, e.g. volumetric flask, volumetric pipet, burette
An instrument or apparatus used in performing chemical analysis procedures
A piece of an instrument with a specific functionality that can be identified as a discrete entity, e.g. electron capture detector or analytical column
A physical separation process used to isolate analyte(s) from the sample matrix prior to analysis
A descriptive qualifier that indicates the nature/extent/availability of an analyte as it was determined in the sample, e.g. dissolved, labile, total etc.
Reference to the oxidation state of an analyte should not be included here as it should be part of the definition of the analyte
The extent of usage of a particular chemical analysis procedure across different industrial sectors, e.g. environmental, pharmaceutical, petrochemical
The fundamental, root unit of a particular measured quantity
Process by which samples are digested by placing them in sealed think-walled glass vials and then placed in a solid heated block. Typically used in the digestion of sample of Kjeldahl nitrogen analysis.
Process of removal of a solvent by blowing a stream of inert gas across/through a sample, reducing the pressure and causing the solvent to evaporate. Provides solvent removal without heating a sample.
A property of a composite material made from different chemical entities
A logical set of calculated values, e.g. the slope, intercept and r2 of a calibration curve
The single numeric result datum from a mathematical calculation (or series of mathematical equations) based on measurement data (or previously calculated result(s)) in order to derive property data pertinent to an experiment being conducted.
A material entity that is used to perform a calibration process as part of a chemical analysis
Material entity used to discover the relationship between the magnitude of a detectable chemical or physical property and the concentration of a chemical substance within that material
A set of data from the analysis of a set of standard materials aggregated in order to derive the relationship between the independent and dependent variables.
Metadata categories delineated in the Chemical Analysis Metadata Platform (ChAMP) specification
Processes or procedures performed as part of a chemical analysis activity
A property or characteristic of a chemical entity
A device that measures some property (e.g., receives a stimulus) of the real world and informs (e.g., responds to) its system about the result of the measurement. The lack of a sensor implies a lack of input to the system about the property in question. The sensor is a subsystem for gaining information about the real world. A sensor includes the transducer and the transmitter as part of its design.
A physical process by which a mixture of chemical entities is separated from each other
A graphical or other presentation of detector response, concentration of analyte in the effluent or other quantity used as a measure of effluent concentration versus effluent volume or time. In planar chromatography 'chromatogram' may refer to the paper or layer with the separated zones.
A chemical process by which mixtures of chemical entities are separated by their different partition coefficients between a stationary phase and a liquid phase
Informational items that provide mechanisms to contact an agent
Solution state where a chemical entity has reacted with another chemical entity actig as a ligand to form a complex species
Extent of availability in solution of a chemical substance based on the solid phase based equilibria it is a reactant or product in
The reduction in size of a granular or powdered sample by forming a conical heap which is spread out into a circular, flat cake. The cake is divided radially into quarters and two opposite quarters are combined. The other two quarters are discarded. The process is repeated as many times as necessary to obtain the quantity desired for some final use (e.g. as the laboratory sample or as the test sample). If the process is performed only once, coning and quartering is no more efficient than taking alternate portions and discarding the others.
The label given to a dependent (typically y-axis) axis on a graph. The label normally contains the quantity and its unit
Where chemical analysis apparatus is to be placed
Where an analytical instrument or a wet chemical method is used to detect and/or quantitate an analyte
Small mesh net on a long handle used for captured small aquatic creatures
Process by which a solid chemical entity is dissolved in a solvent
Device that captures a sample from the bottom of a waterbody
Properties of a material related to the flow of electric current through the material
A crystal of a material made from only one type of element, e.g. metals
1) A species of atoms; all atoms with the same number of protons in the atomic nucleus. 2) A pure chemical substance composed of atoms with the same number of protons in the atomic nucleus. Sometimes this concept is called the elementary substance as distinct from the chemical element as defined under 1, but mostly the term chemical element is used for both concepts.
A molecular ion that is composed of only one type of element, e.g. triiodide ion (I3-)
A molecular radical made of only one type of atom, e.g. ozone radical O3•
Roles that chemical substances play as part of environment processes
Physical objects that are used in a laboratory to conduct the scientific process that do not generate data to measure and/or record, e.g. autoclave, rotary evaporator, hotplate, ultrasonic bath
Other ontological definitions of terms that are equivalent to terms in CAO
The magnitude of number represented in scientific notation
Plot of a detector signal as a function of time in a system where solutions of chemical substances continuously flow, with or without chemical reaction. There is no 'chromatographic' separation, only presentation of the solutions to the detector using a pump. Applies to FIA, rFIA, SIA, merging zones, and flow cytometry techniques.
A predetermined procedure for the selection, withdrawal, preservation, transportation and preparation of the portions to be removed from a population as samples. Summarizing the test values or observations from the selected portions yields an estimate for the concentration of an analyte or a value for a property determined with a calculable degree of uncertainty at a specified confidence level. A sampling plan includes the designation of the number, location and size of the portions, and instructions for the extent of compositing and for the reduction (in amount and fineness) of the portions to a laboratory sample and to test portions. It may also contain acceptance criteria. Some sampling plans do not include more than instructions for the statistical selection of portions to be removed. Such plans should properly be designated as 'statistical sampling plans'.
An qualifier that presents information about the quality or appropriateness of a chemical analysis relative to its intended purpose. Intended to convey a measure of the scope of application relative to other chemical analysis methods.
Chemical test used to determine the presence or absence of an organic functional group
Device with a plastic bottle on the end of a long pole used for taking subsurface water samples from the side of bodies of water
Person in charge of group of research scientists
The process of taking a sample of the gas phase (headspace) above a sample in a closed vessel (e.g. vial) after it has equilibrated. Used in gas chromatography to avoid injection of solvent and/or matrix components that may degrade the analytical performance of the chromatographic system.
The process of increasing the temperature of a solution by application of heating in order to increase the rate of dissolution of one or more chemical entities
A material where two or more substances and mixed together but the composition is different in different parts of the material
A mixture where all substances are intimately mixed such that the composition of the material is uniform throughout
Two or more discrete analytical instruments that are interfaced together (providing transfer of analyte(s)) to produce a device that can be considered a analytical instrument in-of-itself
The label given to an independent (typically x-axis) axis on a graph. The label normally contains the quantity and its unit
A chemical substance introduced into a reaction system in order to bring about an initiation reaction.
Is this defined in any other ontology? Its not in ChEBI as of 2/19/15.
Molecular or ionic substance formed from two or more elements other than carbon
Metadata item that characterizes one aspect of a scientific instrument
The role that an instrument plays in a chemical analysis procedure
Method of analysis that uses a scientific instrument to measure a physical or chemical property of chemical substance
Processes by which a heterogeneous sample is prepared so that becomes a homogeneous sample
The processing of a sample, prior to analysis, that is integral to an analytical instrument
The general class of instrument that this device is an example of
Interference in which the analytical signal is influenced by a different mechanism than the analyte e.g. the formation of non-dissociating species in emission spectroscopy.
Interference by a substance that produces a signal by a similar mechanism to the analyte, which in the given procedure (including the apparatus used) can not be distinguished from the signal given by the analyte. For example, in a colour reaction with an organic ligand by also reacting with the ligand and producing a coloured compound absorbing at the same wavelength as the compound produced by the analyte or in an atomic spectrochemical analysis by absorbing or emitting at the same wavelength as the analyte.
Where a chemical entity acts as in interferring species in the detection of a chemical entity acting as an analyte
A molecular entity with a lifetime appreciably longer than a molecular vibration (corresponding to a local potential energy minimum of depth greater than RT) that is formed (directly or indirectly) from the reactants and reacts further to give (either directly or indirectly) the products of a chemical reaction; also the corresponding chemical species.
A solution of one or more chemical entities that has been produced by dilution of a more concentrated solution and will subsequently be used to make a more dilute intermediate stock or working solution
On a molality basis, Im = 1/2 ∑ m_B z_B^2 where the sum goes over all the ions B. z_B is the charge number of ion B. The ionic strength on a concentration basis is defined analogously Ic = 1/2 ∑ c_B z_B^2.
Measurement of a property of a chemical entity(ies) in a chemical reaction as a function of time as a way to evaluate the kinetics of the chemical reaction
Material entities that part of a scientific laboratory
A person acting in the managerial role of a laboratory facility
Processes performed in a chemical analysis laboratory for taking portions of a sample
The process of transferring a dissolved substance from one liquid phase to another (immiscible or partially miscible) liquid phase in contact with it. Although extraction, partition and distribution are not synonymous, extraction may replace distribution where appropriate (... when the emphasis is on the analyte(s) being distributed (or extracted). )
Numeric portion of a value reported in scientific notation. The mantissa as quoted indicates the level of accuracy of a measured value by the number of significant digits reported.
There must be another definition of this
Material entity supplies, consumables, or chemicals used in the performance of scientific research
An individual measured data point of a quantity or quality of a material entity
A description of a property of a system by means of a set of specified rules, that maps the property onto a scale of specified values, by direct or 'mathematical' comparison with specified reference(s). The demand for rules makes 'measurement' a scientific concept in contrast to the mere colloquial sense of 'description'. However, in the present definition, 'measurement' has a wider meaning than given in elementary physics. Even a very incomplete description of, for instance, a patient (at a stated time) has to be given by a set of measurements, that are easier to manage and grasp.
Where an entity plays a role in medicine, health, or related areas
A chemical element entity that possess the characteristics of metals, e.g. electrical conductvity, shinyness, ductility etc.
Process by which calibration is performed on a sample where the matrix components cause the signal from the analyte to be enchanced or deminished by the 'matrix effect'. The same small portion of a sample is added to all calibration solutions so that the matrix is matched, and the analyte concentration is determined by extrapolation of the regression line to y=0.
Statistics and Chemometrics for Analytical Chemistry, 6th Ed. 2010 Miller and Miller ISBN 978-0273730422 p128
Material formed by the mixing of two or more chemical substances
Get definition from Miller and Miller...
Glassware used for the manipulation/containment of chemical substances and mixtures that does not have a level of measurement accuracy necessary to perform chemical analysis, e.g. beakers, graduated cylinders, reflux condenser, funnel, erlenmeyer flask
Basic property measurement device used in a scientific laboratory that is not used for chemical analysis, e.g. pH meter, thermometer, optical microscope
Preparation of a calibration curve using standard solutions made up in a 'clean' matrix, i.e. a solution that is the best for operation of the analytical instrument and/or detection of the analyte.
A representation of the numeric value of a dataum
Table that reports parameters of spectral, chromatographic, or other interprered peaks from a chemical analysis procedure
Where a chemical entity plays the role of a pharmceutically active agent in pharmaceutical preparation
Identification of the physical quantity a datum is a measurement of
Processes by which mixtures of chemical entities are separated using differences in physical properties
A laboratory-based analytical instrument that has been modified in order to be transported to the location of the sample (as opposed to sample taken to the instrument) in order to perform the chemical analysis
A determination by weight; e.g. in the older method of Cl− ion determination, a weighed amount of sample is dissolved in water, AgNO3 solution added, AgCl is precipitated, dried and weighed. From the known mass fraction of silver in AgCl, the weights of the initial sample and that of the AgCl precipitated, the percentage of chlorine in the sample can be calculated readily. [Listed as gravimetric method in IUPAC Orange book]
The process of using a high capacity thin-layer chromatography plate to separate components of a sample prior to analysis by another technique. Typically a large amount of sample is loading in one spot or band, the separation allowed to occur, one or more chemical substances removed from the plate by scraping of the solid chromatographic phase, and subsequent extraction of the compound(s) into an appropriate solvent.
Chemical substance used to stabilize the composition of sample prior to analysis. The intent is to ensure there is no change in analyte chemical entity concentrations prior to analysis.
A primary standard is a substance of known high purity which may be dissolved in a known volume of solvent to give a primary standard solution (having an accurately known concentration).
A chemical entity that acts as a substance of known high purity which may be dissolved in a known volume of solvent to give a primary standard solution (having an accurately known concentration).
An attribute that belongs to an entity and characterizes it in some way
Measurement of a physical or chemical property in order to characterize a substance or material
An analysis where the presence/absence of a chemical substance in a material is determined
The guarantee that the quality of a product (analytical data set, etc.) is actually what is claimed on the basis of the quality control applied in creating that product. Quality assurance is not synonymous with quality control. Quality assurance is meant to protect against failures of quality control.
An analysis where the absolute concentration, relative concentration, or amount of a chemical substance is determined
A chemical entity that acts as a reactant in a chemical reaction
The roles that chemical entities play in chemical reactions
A substance that is consumed in the course of a chemical reaction. It is sometimes known, especially in the older literature, as a reagent, but this term is better used in a more specialized sense as a test substance that is added to a system in order to bring about a reaction or to see whether a reaction occurs (e.g. an analytical reagent).
Analysis of....A substance or mixture of substances, the composition of which is known within specified limits, and one or more of the properties of which is sufficiently well established to be used for the calibration of an apparatus, the assessment of a measuring method or for assigning values to materials. Reference materials are available from national laboratories in many countries [e.g. National Institute for Standards and Technology (NIST), USA.; Community Bureau of Reference, UK].
An analytical instrument specifically designed to be deployed (permanently or semi-permanently) at the location of the sample (as opposed to sample taken to the instrument) that operates automatically or semi-automatically
Method analysis that is implemented by deployment of device that has been designed and built to carry out the analysis autonomously, i.e. without direct human intervention
A group of data points that are nominally the same numeric value becuase they are equally valid estimates of a property of the same population, but due to random error will be scattered based on the distrubution model applicable in the context of process of measuring the data.
A sampling plan that can be expected to capture a sample that adequately reflects the properties of interest of the parent population. A representative sample may be a random sample or, for example, a stratified sample, depending upon the objective of sampling and the characteristics of the population. The degree of representativeness of the sample may be limited by cost or convenience.
Ruggedness means that the precision and accuracy of the method are insensitive to minor changes in environmental and procedural variables, laboratories, personnel, etc.
Section 18.4.3.1 of the IUPAC Compendium of Analytical Nomenclature, http://iupac.org/publications/analytical_compendium/
One of a predefined set of abbreviations for magnitude values of scientific numbers published by under the Systeme International of Units specification
Equivalent unit expression using the SI units for a non-SI unit
A portion of material selected from a larger quantity of material. The term needs to be qualified, e.g. bulk sample, representative sample, primary sample, bulked sample, test sample. The term 'sample' implies the existence of a sampling error, i.e. the results obtained on the portions taken are only estimates of the concentration of a constituent or the quantity of a property present in the parent material. If there is no or negligible sampling error, the portion removed is a test portion, aliquot or specimen. The term 'specimen' is used to denote a portion taken under conditions such that the sampling variability cannot be assessed (usually because the population is changing), and is assumed, for convenience, to be zero. The manner of selection of the sample should be prescribed in a sampling plan.
When an instrument, or instrument component, is used to perform a sampling process prior to analysis
Method of analysis using a chemical sensor device to determine the concentration or amount of chemical substance
When an analytical instrument or wet chemical method has been used to do separation of a mixture prior to detection
Processing of particulate material into separate fractions of different particle size
A homogeneous mixture of two or more chemical entities in the solid, liquid or gas phase
Process of applying ultrasonic fequencies of sound to a solution in order to aid the process of dissolution
Ability of a method to detect one element in the presence of another element.
A specifically selected portion of a material taken from a dynamic system and assumed to be representative of the parent material at the time it is taken. Although the specimen may not be reproducible in time, e.g. it may be taken from a flowing stream or a portion of blood, no separable sampling error exists since this error is unavoidably included with the corresponding error of the estimate of the property, function or analyte being studied. A specimen may be considered as a special type of sample, taken primarily in time rather than in space. The term 'specimen' has been used both as a representative unit and as a nonrepresentative (often better than most) unit of a population, usually in clinical, biological and mineralogical collections. 'Collections' in this case is used as either a noun or verb. This usage is almost always self-evident, and thus would not be confused with a time-type sample.
Where an additional amount of the analyte has been added to a sample in order to evaluate the accuracy of a procedure
A published standard method of chemical analysis that delineates sample processing, calibration, instrument setup, sample measurment, result calculation an method validation. Published by an organizational entity of high repute.
Documented set of actions to perform in a chronological sequence to perform an analysis or operate an instrument. This differs from a standard method of analysis in that it is not ruggedly tested by multiple independent entities. Normally developed for in-house use and with a specific scope.
Where a chemical entity is used the role of a standard to calibrate a chemical analysis process
Values calculated by applying statistical equations to a set of replicate data that is derived from the same population
Use of a control chart to monitor a chemical or manufacturer process based on statistics of the historical data of the same process
Process of mechanical movement of a solution either by hand for automated device in order to aid dissolution of one or more solutes
A known highly concentrated liquid solution prepared by dissolving a solid chemical substance in a solvent such that the concentration of the chemical substance can be accurately calculated. The concentration of the chemical substance is too high for direct use and thus must be diluted a procedure.
Analysis of the composition and/or bonding in a substance in order to determine its molecular/ionic structure
Process of taking small representative samples of a larger amount of material in order to subsequently process and analyze in exactly the same way. Normally performed to allow calculation of a mean value of the analyte property and estimate the precision of the chemical analysis process.
An array of data recorded as a function of time (i.e. all other variables held constant)
Reference units from the Units of Measure Ontology (UO) unless not defined in that ontology
In what situation(s) is a chemical analysis procedure targeted for use in, eg. clinical trial, quality assurance, etc.
Chemical analysis process where a solution based sample is chemically converted to gas of known chemical composition, so that the difference in mass can be used to calculate the concentration of the analyte.
Fundamentals of Analytical Chemistry, 9th edition 2013, Skoog, West, Holler (Author), and Crouch ISBN 978-0495558286 p280
Processes in chemical analysis that are performed using traditional bench glassware physically manipulated by an analyst. These processes are historically how chemical analysis was done before the development of modern instrumentation.
Methods of chemical analysis that are performed using traditional bench glassware physically manipulated by an analyst
Solution prepared from an intermediate stock solution intended to be used directly in a chemical analysis procedure
Fraction of a chemical substance in the vapor phase under the existing environmental conditions
The legal name of a manufacturing entity
One or more chemical entities interacting through chemical reaction(s) with properties different than the chemical entities alone
One or more chemical entities interacting through chemical reaction(s) with properties different than the chemical entities alone where the system plays an important biological role
Text based data file that can be in a number of delimited, e.g. CSV, JSON, standardized e.g. JCAMP, MOL, XML or freeform formats
File format developed by the Joint Committee on Atomic and Molecular Physical Data (JCAMP) for exchange of instrument data
Standardized markup language for structured organization of annotated information where the annotation is accomplished through the use of element tags
Javascript object notation (JSON) is a format used to represent name/value pairs of information
A W3C recommended format that encodes RDF triples in the JSON specification
Example datum, data or data arrays that are used to show the quality/capbilities of a chemical analysis methodology
An analysis of a material carried out using two independent analytical methodologies with the highest confidence in its accuracy in that all known or suspected sources of bias have been fully investigated or accounted for
The concentration reported for the analysis of a reference material where there is the highest confidence in its accuracy in that all known or suspected sources of bias have been fully investigated or accounted for
A generic column/row structured set of data
The ChEBI definition of molecular entity is too broad and should be used for the more generic 'chemical entity' definition
ChEBI defines this too specifically (SJC)
Portions of matter that are under study, used in chemical reactions, made in procedures or otherwise integral to the process of scientific investigation
Wet digestion method where heat is applied via a hot-plate
The process of determining the quantity of a substance A by adding measured increments of substance B, with which it reacts (almost always as a standardized solution called the titrant, but also by electrolytic generation, as in coulometric titration) with provision for some means of recognizing (indicating) the endpoint at which essentially all of A has reacted. If the endpoint coincides with the addition of the exact chemical equivalence, it is called the equivalence point or stoichiometric or theoretical endpoint, thus allowing the amount of A to be found from known amounts of B added up to this point, the reacting weight ratio of A to B being known from stoichiometry or otherwise. Terms for varieties of titration can reflect the nature of the reaction between A and B. Thus, there are acid–base, complexometric, chelatometric, oxidation–reduction, and precipitation titrations. Additionally, the term can reflect the nature of the titrant, such as acidimetric, alkalimetric, and iodometric titrations as well as coulometric titrations, in which the titrant is generated electrolytically rather than being added as a standard solution.
Processes by which a samples concentration of one or more chemical substances is increased
Interpreted as single or multidimensional array of measurement data
The set of operations which establish, under specified conditions, the relationship between values indicated by the analytical instrument and the corresponding known values of an analyte.
Reported for a specific concentration of analyte (which has a related signal amount)
Same as http://purl.obolibrary.org/obo/OBCS_0000081
Matter of constant composition best characterized by the entities (molecules, formula units, atoms) it is composed of. Physical properties such as density, refractive index, electric conductivity, melting point etc. characterize the chemical substance.
A legally-recognized business organization