Analytical Information Markup Language AnIML User Shell arbitrary comment AnIML Enterprise shell arbitrary comment AnIML Vendor shell arbitrary comment AnIML Technique shell Technique ID key for references in AnIML a technique set can consist of more than one base technique Chemometrics base technique Chromatography base technique Crystallography base technique EPR/ESR base technique IMS base technique IR/Raman spectroscopy base technique Mass spectrometry base technique Near IR base technique NMR base technique UV/Vis spectroscopy base technique Any other base technique arbitrary comment QA information about the technique set arbitrary comment QA information for the technique shell AnIML Core shell (including Sample shell) arbitrary comment QA information for the Core shell enveloped digital signature for the whole AnIML document according to W3C XML-DSIG specification An "Experiment" encompasses one or more page sets one or more pages belonging together A "Page" (e.g. a 2D spectrum) consists of several components ID for key references e.g. a spectrum axis ID for key references independent/discrete/sparse/sampled/index the 'axis' the current Component is linked to Key Reference to ComponentID the actual value on the axis defined by ReferenceComponent the start value on the axis defined by ReferenceComponent the end value on the axis defined by ReferenceComponent the actual data optionally zipped (RFC-1950 ZIP) before encoding multiple arrays possible (e.g. for UV) A collection of "Pages" ID for key references e.g. a spectrum Complete Sample description reference to substances in sample and their concentrations Reference to the substance ID contains the actual key reference to the substance concentration value without unit appropriate unit for referenced component the actual experiment performed with the sample Collection of samples and substances substance(s) contained in the sample(s), and the substances' properties Beilstein Lawson number of the substance CAS name of the substance CAS number of the substance IUPAC name of the substance Common trade or other names molecular formula of the substance, e.g. C2H6O Substance structure formula info SMILES structure notation Wiswesser structure notation Molecular Weight in AMU chemical mass nominal mass monoisotopic mass Boiling Point appropriate unit for referenced component Density appropriate unit for referenced component appropriate unit for referenced component Melting Point in °C appropriate unit for referenced component refractive index of the substance at a given temperature appropriate unit for referenced component Is chiral? Sample pressure appropriate unit for referenced component Manufacturer of the substance Batch number substance grade any other information about the substance Substance ID key for references in AnIML a sample set can consist of more than one sample arbitrary comment Change history of the Sample Set Group of elements describing the sample Boiling Point appropriate unit for referenced component Density appropriate unit for referenced component appropriate unit for referenced component Melting Point appropriate unit for referenced component Sample pressure appropriate unit for referenced component pH value of the sample ionic strength of the sample appropriate unit for referenced component refractive index of the sample at a given temperature appropriate unit for referenced component Descriptive text about the sample information to locate original data Cross References physical state of sample appropriate unit for referenced component in % during measurement information on how to store the sample information on how to properly dispose of the sample security measures for handling for samples with isotope markers any other information about the sample Common elements for all techniques arbitrary comment any other parameter Type Definition for all techniques Type Definition for Crystallography data Definition of the data type Measurement Parameters Axis/table column Definitions Reference to the component containing the axis data appropriate unit for referenced component Column/axis label Type Definition for Chemometrics data Measurement Definition Definition of the data type Measurement Parameters measurement accuracy Page Key Reference to the calibration curve Dilution factor Axis/table column Definitions Reference to the component containing the axis data appropriate unit for referenced component Column/axis label Type Definition for Chromatography data Definition of the data type Solvent(s) used Solvent name solvent concentration appropriate unit for referenced component Measurement Parameters type of chromatography names and concentrations of additives appropriate unit for referenced component volume injected appropriate unit for referenced component date and time of sample injection mass of sample on column appropriate unit for referenced component in xunits name of the detection method equilibration time of the column Axis/table column Definitions Reference to the component containing the axis data appropriate unit for referenced component Column/axis label Type Definition for EPR and ESR data Definition of the data type Measurement Parameters Axis/table column Definitions Reference to the component containing the axis data appropriate unit for referenced component Column/axis label Type Definition for "generic" analytical data of a type not predefined here Definition of the data type Measurement Parameters name of the solvent used Axis/table column Definitions Reference to the component containing the axis data appropriate unit for referenced component Column/axis label Type Definition for IMS data Definition of the data type Measurement Parameters number of transient averages name of carrier gas used appropriate unit for referenced component appropriate unit for referenced component in ppm name of drift gas used appropriate unit for referenced component drift chamber appropriate unit for referenced component ionization chamber appropriate unit for referenced component appropriate unit for referenced component appropriate unit for referenced component appropriate unit for referenced component UV, BR, ... name of ionization source appropriate unit for referenced component +/- K0 in cm2/V/s appropriate unit for referenced component appropriate unit for referenced component appropriate unit for referenced component Axis/table column Definitions Reference to the component containing the axis data appropriate unit for referenced component Column/axis label Type Definition for IR spectroscopy data Definition of the data type Coblentz and/or IUPAC class Coblentz class IUPAC class Measurement Parameters Aliasing ratio (for interferograms) pathlength in cm zero path difference (for interferograms) Axis/table column Definitions Reference to the component containing the axis data appropriate unit for referenced component Column/axis label Type Definition for MS data Definition of the data type Coblentz and/or IUPAC class Coblentz class IUPAC class Measurement Parameters Scan number mass scan, selected ion detection, or other up, down, other linear, exponential, ... scanning time value without unit appropriate unit for referenced component scanning rate value without unit appropriate unit for referenced component inlet type value without unit appropriate unit for referenced component value without unit appropriate unit for referenced component value without unit appropriate unit for referenced component emission current value without unit appropriate unit for referenced component filament current value without unit appropriate unit for referenced component ionization method with polarity value without unit appropriate unit for referenced component reagent gas for CI pressure of reagent gas for CI in nm (for LD only) type of FAB ionization matrix for FAB ionization value without unit appropriate unit for referenced component electron multiplier, photomultiplier, ... value without unit appropriate unit for referenced component value without unit appropriate unit for referenced component first and last, in AMU type of mass analyser