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Object[Data, ChromatographyMassSpectra]

Analytical and mass spectrometry data captured during a chromatographic separation technique.

Organizational Information

    Name

    Name of this Object.
    Format: Single
    Class: String
    Programmatic Pattern: _String
    Pattern Description: A string.

    ID

    ID of this Object.
    Format: Single
    Class: String
    Programmatic Pattern: _String
    Pattern Description: The ID of this object.

    Object

    Object of this Object.
    Format: Single
    Class: Expression
    Programmatic Pattern: Object[Data, ChromatographyMassSpectra, _String]
    Pattern Description: The object reference of this object.

    Type

    Type of this Object.
    Format: Single
    Class: Expression
    Programmatic Pattern: Object[Data, ChromatographyMassSpectra]
    Pattern Description: Object[Data, ChromatographyMassSpectra]

    Notebook

    Notebook this object belongs to.
    Format: Single
    Class: Link
    Programmatic Pattern: _Link
    Pattern Description: An object of that matches ObjectP[Object[LaboratoryNotebook]].
    Relation: Object[LaboratoryNotebook][Objects]

    Replicates

    Data acquired under replicated experimental conditions to this data.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Data][Replicates]

General

Ionization

    MassSpectrometryMethod

    A redundant set of operating instructions for the mass analysis device during the generation of this data. Can be used for future experiments.
    Format: Single
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Method]

    IonMode

    Indicates if positively or negatively charged ions are analyzed each run.
    Format: Single
    Class: Expression
    Programmatic Pattern: IonModeP

    MakeupFlowRate

    The total rate of MakeupSolvent pumped through the Instrument for each measurement.
    Format: Single
    Class: Expression
    Programmatic Pattern: Milliliter 0 Milli Liter Hold[ListableP[{GreaterEqualP[0 Minute], GreaterEqualP[0 ----------]}] | GreaterEqualP[-------------]] Minute Minute

    ProbeTemperature

    The temperature of the needle that introduces the column effluent into the spray chamber.
    Format: Single
    Class: Real
    Unit: 1 degree Celsius
    Programmatic Pattern: GreaterP[0 Celsius]

    DesolvationTemperature

    The temperature setting for the ESI desolvation heater that controls the nitrogen gas temperature used for solvent evaporation to produce single gas phase ions from the ion spray.
    Format: Single
    Class: Real
    Unit: 1 degree Celsius
    Programmatic Pattern: GreaterP[0 Celsius]

    ESICapillaryVoltage

    The applied voltage differential between the injector and the inlet plate for the mass spectrometry in order to ionize analyte molecules.
    Format: Single
    Class: Real
    Unit: 1 volt
    Programmatic Pattern: UnitsP[0 Volt]

    SourceTemperature

    The temperature that the source block is set to in order to discourage condensation and decrease solvent clustering in the reduced vacuum region of the source. The source block is the metallic chamber with reduced pressure separating the sprayer (at atmospheric pressure) and the inside of the mass spectrometer (at 10^-7 Torr of pressure). It consists of the sampling cone, the isolation valve, and the ion block. The source temperature setting affects sensitivity.
    Format: Single
    Class: Real
    Unit: 1 degree Celsius
    Programmatic Pattern: GreaterP[0 Celsius]

    QuadrupoleTemperature

    The temperature at which the quadrupole (the 4 parallel metal rods between which an oscillating electric field is produced that separates the ions by mass to charge ratio as they fly through the mass spectrometer) is set.
    Format: Single
    Class: Real
    Unit: 1 degree Celsius
    Programmatic Pattern: GreaterP[0 Celsius]

    SourceVoltage

    The applied voltage between the sample inlet on the mass spectrometry and the first stage of the ion filter.
    Format: Single
    Class: Real
    Unit: 1 volt
    Programmatic Pattern: GreaterP[0 Volt]

    DeclusteringVoltage

    The applied voltage between the sample inlet on the mass spectrometry and the first stage of the ion filter.
    Format: Single
    Class: Real
    Unit: 1 volt
    Programmatic Pattern: UnitsP[0 Volt]

    ConeGasFlow

    The rate of nitrogen gas flow ejected around the sample inlet cone (the spherical metal plate on the source block, acting as a first gate between the sprayer and the reduced-pressure ion block). This gas flow is used to minimize the formation of solvent ion clusters. It also helps reduce adduct ions and directs the spray into the ion block while keeping the sample cone clean.
    Format: Single
    Class: VariableUnit
    Programmatic Pattern: 1 Liter Hold[GreaterP[-------] | GreaterP[0 PSI]] Hour

    DesolvationGasFlow

    The nitrogen gas flow ejected around the ESI (electrospray ionization) capillary, used for solvent evaporation to produce single gas phase ions from the ion spray.
    Format: Single
    Class: VariableUnit
    Programmatic Pattern: 1 Liter Hold[GreaterP[-------] | GreaterP[0 PSI]] Hour

    StepwaveVoltage

    The applied voltage between the two stages of the ion filter.
    Format: Single
    Class: Real
    Unit: 1 volt
    Programmatic Pattern: GreaterP[0 Volt]

Mass Analysis

    SamplingConeVoltage

    The voltage offset between the 1st and 2nd stage of the stepwave ion guide which leads ions coming from the sample cone (the metal shield covering the front of the source block), towards the quadrupole mass analyzer.
    Format: Single
    Class: Real
    Unit: 1 volt
    Programmatic Pattern: GreaterP[0 Volt]

    AcquisitionWindows

    The time blocks to acquire measurement.
    Format: Multiple

    [StartTime]

      Header: StartTime
      Class: Real
      Unit: 1 minute

    [EndTime]

      Header: EndTime
      Class: Real
      Unit: 1 minute

    AcquisitionModes

    For each member of AcquisitionWindows, the manner of scanning and/or fragmenting intact and resultant ions.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: MSAcquisitionModeP | MS1 | MS1MS2

    Fragmentations

    For each member of AcquisitionWindows, indicates whether the intact ions collide with inert gas to dissociate into product ions. Also known as Tandem mass spectrometry or MS/MS.
    Format: Multiple
    Class: Boolean
    Programmatic Pattern: BooleanP

    MinMass

    The lowest measured mass-to-charge ratio (m/z) value.
    Format: Single
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: 0 Gram Hold[GreaterEqualP[------]] Mole

    MaxMass

    The highest measured mass-to-charge ratio (m/z) value.
    Format: Single
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: 0 Gram Hold[GreaterP[------]] Mole

    MinMasses

    For each member of AcquisitionWindows, the lowest measured or selected mass-to-charge ratio (m/z) intact ions.
    Format: Multiple
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: 0 Gram Hold[GreaterEqualP[------]] Mole

    MaxMasses

    For each member of AcquisitionWindows, the highest measured or selected mass-to-charge ratio (m/z) intact ions.
    Format: Multiple
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: 0 Gram Hold[GreaterP[------]] Mole

    MassRanges

    For each member of AcquisitionWindows, the lower and upper bounds of the mass-to-charge ratios (m/z) that were scanned across during measurement.
    Format: Multiple

    [[1]] First m/z

      Header: First m/z
      Class: Real
      Programmatic Pattern: GreaterP[0]

    [[2]] Last m/z

      Header: Last m/z
      Class: Real
      Programmatic Pattern: GreaterP[0]

    MassSelection

    The all of the ions tabulated by mass-to-charge ratio (m/z) measured via mass spectrometry.
    Format: Multiple
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: 0 Gram Hold[GreaterP[------]] Mole

    MassSelections

    For each member of AcquisitionWindows, all of the measured or selected mass-to-charge ratio (m/z) intact ions.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: 0 Gram Hold[{GreaterP[------]..}] Mole

    MassSelectionDwellTimes

    For each member of AcquisitionWindows, the amount of time that was spent counting ions at all of the measured or selected mass-to-charge ratio (m/z) intact ions.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {GreaterP[0 Second]..}

    MassRangeScanSpeeds

    For each member of AcquisitionWindows, the speed (in m/z per second) at which the mass spectrometer will collect data.
    Format: Multiple
    Class: Real
    Programmatic Pattern: GreaterEqualP[0]

    MassRangeThresholds

    For each member of AcquisitionWindows, the minimum mass abundance above which the mass spectrometer will collect data.
    Format: Multiple
    Class: Real
    Programmatic Pattern: GreaterEqualP[0]

    MassSelectionResolutions

    For each member of AcquisitionWindows, the m/z range window that may be transmitted through the quadrupole at the selected mass.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: Low | High

    MassSelectionDetectionGains

    For each member of AcquisitionWindows, the gain factor that was used during the collection of the corresponding list of selectively monitored m/z in MassSelection.
    Format: Multiple
    Class: Real
    Programmatic Pattern: GreaterEqualP[0]

    ScanTime

    The duration of time allowed to pass between each spectral acquisition.
    Format: Single
    Class: Real
    Unit: 1 second
    Programmatic Pattern: GreaterP[0 Second]

    ScanTimes

    For each member of AcquisitionWindows, the duration of time allowed to pass between each spectral acquisition.
    Format: Multiple
    Class: Real
    Unit: 1 second
    Programmatic Pattern: GreaterP[0 Second]

    ScanSpeeds

    For each member of AcquisitionWindows, the rate at which the mass ranges indicated were scanned across.
    Format: Multiple
    Class: Real
    Unit: 1 second
    Programmatic Pattern: GreaterP[0 Second]

    FragmentMinMasses

    For each member of AcquisitionWindows, the lowest measured or selected mass-to-charge ratio (m/z) dissociation product ions.
    Format: Multiple
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: 0 Gram Hold[GreaterEqualP[------]] Mole

    FragmentMaxMasses

    For each member of AcquisitionWindows, the highest measured or selected mass-to-charge ratio (m/z) dissociation product ions.
    Format: Multiple
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: 0 Gram Hold[GreaterP[------]] Mole

    FragmentMassSelections

    For each member of AcquisitionWindows, all of the measured or selected mass-to-charge ratio (m/z) dissociation product ions.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: 0 Gram Hold[{GreaterP[------]..}] Mole

    CollisionEnergies

    For each member of AcquisitionWindows, all of the measured or selected mass-to-charge ratio (m/z) dissociation product ions.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {UnitsP[0 Volt]..} | UnitsP[0 Volt]

    LowCollisionEnergies

    For each member of AcquisitionWindows, the lowest value of the linear function for applied potential as mapped to the MinMass.
    Format: Multiple
    Class: Real
    Unit: 1 volt
    Programmatic Pattern: GreaterP[0 Volt]

    HighCollisionEnergies

    For each member of AcquisitionWindows, the highest value of the linear function for applied potential as mapped to the MinMass.
    Format: Multiple
    Class: Real
    Unit: 1 volt
    Programmatic Pattern: GreaterP[0 Volt]

    FinalLowCollisionEnergies

    For each member of AcquisitionWindows, at the end of the spectral scan, the lowest value of the linear function for applied potential as mapped to the MinMass.
    Format: Multiple
    Class: Real
    Unit: 1 volt
    Programmatic Pattern: GreaterP[0 Volt]

    FinalHighCollisionEnergies

    For each member of AcquisitionWindows, at the end of the spectral scan, the highest value of the linear function for applied potential as mapped to the MinMass.
    Format: Multiple
    Class: Real
    Unit: 1 volt
    Programmatic Pattern: GreaterP[0 Volt]

    FragmentScanTimes

    For each member of AcquisitionWindows, the duration of time allowed to pass between each spectral acquisition for the product ions when AcquistionMode -> DataDependent.
    Format: Multiple
    Class: Real
    Unit: 1 second
    Programmatic Pattern: GreaterP[0 Second]

    AcquisitionSurveys

    For each member of AcquisitionWindows, indicates the number of intact ions to consider for fragmentation and acquisition in DataDependent acquistion mode.
    Format: Multiple
    Class: Integer
    Programmatic Pattern: GreaterP[0, 1]

    MinimumThresholds

    For each member of AcquisitionWindows, the least number of total intact ions needed to be measured to elicit an acquisition program.
    Format: Multiple
    Class: Integer
    Programmatic Pattern: GreaterP[0, 1]

    AcquisitionLimits

    For each member of AcquisitionWindows, the maximum number measured ions allowed during a fragmentation measurement of a survey ion. Will proceed to the next intact ion/fragmentation once reached.
    Format: Multiple
    Class: Integer
    Programmatic Pattern: GreaterP[0, 1]

    CycleTimeLimits

    For each member of AcquisitionWindows, the maximum duration allowable for a survey. Will proceed to the next cycle once reached.
    Format: Multiple
    Class: Real
    Unit: 1 second
    Programmatic Pattern: GreaterP[0 Second]

    ExclusionDomains

    For each member of AcquisitionWindows, the time blocks within to consider for specific mass exclusion.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {{UnitsP[Minute], UnitsP[Minute]}..}

    ExclusionMasses

    For each member of AcquisitionWindows, indicates the manner of omitting intact ions for acquisition survey.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: 0 Gram Hold[{{ExclusionModeP, GreaterP[------]}..}] Mole

    ExclusionMassTolerances

    For each member of AcquisitionWindows, the range above and below each ion in ExclusionMassSelection to consider for omission.
    Format: Multiple
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: GreaterP[0 Dalton]

    ExclusionRetentionTime Tolerances

    For each member of AcquisitionWindows, the range above and below each retention time in ExclusionMassSelection to consider for omission.
    Format: Multiple
    Class: Real
    Unit: 1 second
    Programmatic Pattern: GreaterP[0 Second]

    InclusionDomains

    For each member of AcquisitionWindows, the time blocks within to consider for specific mass inclusion.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {{UnitsP[Minute], UnitsP[Minute]}..}

    InclusionMasses

    For each member of AcquisitionWindows, the intact ions to prioritize during survey acquisition.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: 0 Gram Hold[{{InclusionModeP, GreaterP[------]}..}] Mole

    InclusionCollisionEnergies

    For each member of AcquisitionWindows, the overriding collision energy to use for the corresponding InclusionMass.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {GreaterEqualP[0 Volt]..}

    InclusionDeclusteringVoltages

    For each member of AcquisitionWindows, the overriding source voltage to use for the corresponding InclusionMass.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {GreaterEqualP[0 Volt]..}

    InclusionChargeStates

    For each member of AcquisitionWindows, the charge state isotopes to also consider for inclusion.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {GreaterEqualP[0, 1]..}

    InclusionScanTimes

    For each member of AcquisitionWindows, the overriding scan time to use for the corresponding InclusionMass.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {GreaterEqualP[0 Second]..}

    InclusionMassTolerances

    For each member of AcquisitionWindows, the range above and below each ion in InclusionMassSelection to consider for omission.
    Format: Multiple
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: GreaterP[0 Dalton]

    ChargeStateLimits

    For each member of AcquisitionWindows, the number of ions to survey before excluding for ion state properties.
    Format: Multiple
    Class: Integer
    Programmatic Pattern: GreaterP[0, 1]

    ChargeStateSelections

    For each member of AcquisitionWindows, the specific ionic states of intact ions to redundantly exclude from the survey for further fragmentation/acquisition.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {GreaterEqualP[1, 1]..}

    ChargeStateMassTolerances

    For each member of AcquisitionWindows, the range of m/z to consider for exclusion by ionic state property.
    Format: Multiple
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: GreaterP[0 Dalton]

    IsotopeMassDifferences

    For each member of AcquisitionWindows, the delta between monoisotopic ions as a criterion for survey exclusion.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {GreaterP[0 Dalton]..}

    IsotopeRatios

    For each member of AcquisitionWindows, the minimum relative magnitude between monoisotopic ions as a criterion for survey exclusion.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: {GreaterP[0]..}

    IsotopeDetectionMinimums

    For each member of AcquisitionWindows, the acquisition rate of a given intact mass to consider for isotope exclusion in the survey.
    Format: Multiple
    Class: Expression
    Programmatic Pattern: 1 Hold[{GreaterP[0 ------]..}] Second

    IsotopeRatioTolerances

    For each member of AcquisitionWindows, the range of relative magnitude around IsotopeRatio and SecondaryIsotopeRatio to consider for isotope exclusion.
    Format: Multiple
    Class: Real
    Unit: 1 percent
    Programmatic Pattern: GreaterP[0 Percent]

    IsotopeMassTolerances

    For each member of AcquisitionWindows, the range of m/z to consider for exclusion by ionic state property.
    Format: Multiple
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: GreaterP[0 Dalton]

    MassDetectionGain

    Indicates the arbitrary-scaled signal amplification of the mass spectrometry measurement.
    Format: Single
    Class: Real
    Programmatic Pattern: RangeP[0.01, 1000., 0.01]

    MassDetectionGains

    For each member of AcquisitionWindows, indicates the arbitrary-scaled signal amplification of the mass spectrometry measurement.
    Format: Multiple
    Class: Real
    Programmatic Pattern: RangeP[0.01, 1000., 0.01]

Absorbance Measurement

    AbsorbanceSelection

    All the measured wavelengths of light absorbed in the detector's flow cell for a PhotoDiodeArray (PDA) detector.
    Format: Multiple
    Class: Real
    Unit: 1 nanometer
    Programmatic Pattern: GreaterP[0 Centimeter]

    MinAbsorbanceWavelength

    The minimum wavelength of light detected by the PhotoDiodeArray (PDA) detector during the experiment.
    Format: Single
    Class: Real
    Unit: 1 nanometer
    Programmatic Pattern: GreaterP[0 Meter]

    MaxAbsorbanceWavelength

    The maximum wavelength of light detected by the PDA detector during the experiment.
    Format: Single
    Class: Real
    Unit: 1 nanometer
    Programmatic Pattern: GreaterP[0 Meter]

    AbsorbanceWavelength Resolution

    The increment in wavelengths spanning from MinWavelength to MaxWavelength for PDA detector measurement.
    Format: Single
    Class: Real
    Unit: 1 nanometer
    Programmatic Pattern: GreaterP[0 Meter]

    UVFilter

    Indicates whether or not UV light (less than 210 nm) were transmitted through the sample for PDA detector.
    Format: Single
    Class: Boolean
    Programmatic Pattern: BooleanP

    AbsorbanceSamplingRate

    Indicates the frequency of measurement for the PDA detectors.
    Format: Single
    Class: Real
    Unit: 1 reciprocal second
    Programmatic Pattern: 1 Hold[GreaterP[0 ------]] Second

Data Processing

    CalibrantSample

    The sample with known and formulated analytes used to calibrate the instrument prior to collect this data.
    Format: Single
    Class: Link
    Programmatic Pattern: _Link
    Relation: Alternatives[Object[Sample]]

    Calibrant

    Mass spectrum of the calibrant used to calibrate the instrument prior to collect this data.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Alternatives[Object[Data, ChromatographyMassSpectra][Analytes]]

    CalibrationStandardDeviation

    The measured variance between multiple readings of the Calibrant sample.
    Format: Single
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: 0 Gram Hold[GreaterEqualP[------]] Mole

    IonAbundanceMass

    The selected mass-to-charge ratio used to inform the chromatogram within IonAbundance field. If MassSelection is specified as individual entries, then the first is taken. If MassSelection is a range, then the most abundant m/z from MassSpectrum is chosen.
    Format: Single
    Class: Real
    Unit: 1 gram per mole
    Programmatic Pattern: Gram Hold[GreaterP[0 ----]] Mole

    AbsorbanceWavelength

    The primary wavelength of light absorbed in the Instrument's PhotoDiodeArray (PDA) detector used to select the chromatogram for Absorbance. If AbsorbanceSelection is specified as individual entries, then the first is taken. If AbsorbanceSelection is a range, then the most absorbing wavelength is chosen.
    Format: Single
    Class: Real
    Unit: 1 nanometer
    Programmatic Pattern: GreaterP[0 Meter]

    MassSpectrometryFiles

    The files containing the mass spectrometry data.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[EmeraldCloudFile]

    AbsorbanceFile

    The file containing the absorbance data.
    Format: Single
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[EmeraldCloudFile]

    PressureFile

    The file containing the raw chromatography pressure data.
    Format: Single
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[EmeraldCloudFile]

    TemperatureFile

    The file containing the raw chromatography temperature data.
    Format: Single
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[EmeraldCloudFile]

Experimental Results

    MassSpectrum

    Spectrum of observed mass-to-charge (m/z) ratio vs peak intensity for this analyte, calibrant, or matrix sample detected by the Instrument. This is the summed signal from all IonAbundance3D acquired by the Instrument over the time course of measurement.
    Format: Single
    Class: QuantityArray
    Unit: ['1 gram per mole', '1 ArbitraryUnits']
    Programmatic Pattern: Gram Hold[QuantityCoordinatesP[{----, ArbitraryUnit}]] Mole

    UnintegratedMassSpectra

    Mass spectra of observed mass-to-charge ratio (m/z) vs. intensity during the course of the direct injection experiment.
    Format: Multiple

    [[1]] Time

      Header: Time
      Class: Real
      Unit: 1 minute

    [[2]] Mass Spectrum

      Header: Mass Spectrum
      Class: BigQuantityArray
      Unit: ['1 gram per mole', '1 ArbitraryUnits']

    ReactionMonitoringIntensity

    The total intensity of each ion selection (MS1 only) or reactions (MS1/MS2) monitored over time.
    Format: Single
    Class: BigQuantityArray
    Unit: ['1 gram per mole', '1 gram per mole', '1 ArbitraryUnits']
    Programmatic Pattern: Gram Gram Hold[BigQuantityArrayP[{----, ----, ArbitraryUnit}]] Mole Mole

    ReactionMonitoringMass Chromatogram

    The measured counts of intensity changes of different MultipleReactionMonitoring Assays (MS1/MS2 mass pairs) and Mass Selection Values (MS1 value only) during the course of the experiment for the MassSpectrometry detector. Each entry is {MS1 m/z, MS2 m/z, {Time,Intensity}}.
    Format: Multiple

    [[1]] Mass Selection

      Header: Mass Selection
      Class: Real
      Unit: 1 gram per mole

    [[2]] Fragment Mass Selection

      Header: Fragment Mass Selection
      Class: Real
      Unit: 1 gram per mole

    [[3]] Mass Chromatogram

      Header: Mass Chromatogram
      Class: BigQuantityArray
      Unit: ['1 minute', '1 ArbitraryUnits']

    IonMonitoringIntensity

    The total intensity of each ion selection (MS1 value) in SelectedIonMonitoring mode, monitored over time.
    Format: Single
    Class: BigQuantityArray
    Unit: ['1 gram per mole', '1 ArbitraryUnits']
    Programmatic Pattern: Gram Hold[BigQuantityArrayP[{----, ArbitraryUnit}]] Mole

    IonMonitoringMassChromatogram

    The measured counts of intensity changes of different Mass Selection Values (MS1 value only) during the course of the experiment for the MassSpectrometry detector. Each entry is {MS1 m/z, {Time,Intensity}}.
    Format: Multiple

    [[1]] Mass Selection

      Header: Mass Selection
      Class: Real
      Unit: 1 gram per mole

    [[2]] Mass Chromatogram

      Header: Mass Chromatogram
      Class: BigQuantityArray
      Unit: ['1 minute', '1 ArbitraryUnits']

    IonAbundance

    The chromatogram of counts for a singular IonAbundanceMass m/z vs. time during the course of the experiment for the MassSpectrometry detector.
    Format: Single
    Class: QuantityArray
    Unit: ['1 minute', '1 ArbitraryUnits']
    Programmatic Pattern: QuantityCoordinatesP[{Minute, ArbitraryUnit}]

    TotalIonAbundance

    The chromatogram of counts for the sum of all m/z measured during a single collection cycle vs. time during the course of the experiment for the MassSpectrometry detector.
    Format: Single
    Class: QuantityArray
    Unit: ['1 minute', '1 ArbitraryUnits']
    Programmatic Pattern: QuantityCoordinatesP[{Minute, ArbitraryUnit}]

    IonAbundance3D

    The measured counts of intact ions at each m/z for each retention time point during the course of the experiment for the MassSpectrometry detector. Each entry is {Time, MS1 m/z, IonAbundance}.
    Format: Single
    Class: BigQuantityArray
    Unit: ['1 minute', '1 gram per mole', '1 ArbitraryUnits']
    Programmatic Pattern: Gram Hold[BigQuantityArrayP[{Minute, ----, ArbitraryUnit}]] Mole

    FragmentationIonAbundance3D

    The measured counts of dissociated ion for a given spectral scan at time point during the course of the experiment for the MassSpectrometry detector. Each entry is {Time, MS2, IonAbundance}. May be split to LowCollisionEnergyIonAbundance3D and HighCollisionEnergyIonAbundance3D instead.
    Format: Single
    Class: BigQuantityArray
    Unit: ['1 minute', '1 gram per mole', '1 ArbitraryUnits']
    Programmatic Pattern: Gram Hold[BigQuantityArrayP[{Minute, ----, ArbitraryUnit}]] Mole

    LowCollisionEnergyIon Abundance3D

    Fragment mass spectra for when collision energy is ramping. Corresponds to the low collision energy.
    Format: Multiple

    [[1]] Time

      Header: Time
      Class: Real
      Unit: 1 minute

    [[2]] Parent Mass

      Header: Parent Mass
      Class: Real
      Unit: 1 gram per mole

    [[3]] Mass Spectrum

      Header: Mass Spectrum
      Class: BigQuantityArray
      Unit: ['1 gram per mole', '1 ArbitraryUnits']

    HighCollisionEnergyIon Abundance3D

    Fragment mass spectra for when collision energy is ramping. Corresponds to the high collision energy.
    Format: Multiple

    [[1]] Time

      Header: Time
      Class: Real
      Unit: 1 minute

    [[2]] Parent Mass

      Header: Parent Mass
      Class: Real
      Unit: 1 gram per mole

    [[3]] Mass Spectrum

      Header: Mass Spectrum
      Class: BigQuantityArray
      Unit: ['1 gram per mole', '1 ArbitraryUnits']

    SurveyMassSpectra

    Mass spectra of observed mass-to-charge ratio (m/z) vs. intensity used to conduct fragmentation analysis when AcquisitionMode includes DataDependent.
    Format: Multiple

    [[1]] Time

      Header: Time
      Class: Real
      Unit: 1 minute

    [[2]] Mass Spectrum

      Header: Mass Spectrum
      Class: BigQuantityArray
      Unit: ['1 gram per mole', '1 ArbitraryUnits']

    SurveyFragmentationMass Spectra

    Mass spectra of observed mass-to-charge ratio (m/z) vs. intensity used to conduct fragmentation analysis when AcquisitionMode includes DataDependent.
    Format: Multiple

    [[1]] Time

      Header: Time
      Class: Real
      Unit: 1 minute

    [[2]] Parent Mass

      Header: Parent Mass
      Class: Real
      Unit: 1 gram per mole

    [[3]] Mass Spectrum

      Header: Mass Spectrum
      Class: BigQuantityArray
      Unit: ['1 gram per mole', '1 ArbitraryUnits']

    Absorbance

    The chromatogram of absorbance at AbsorbanceWavelength vs. time during the course of the experiment for the PDA detector.
    Format: Single
    Class: QuantityArray
    Unit: ['1 minute', '1 milli AbsorbanceUnit']
    Programmatic Pattern: QuantityCoordinatesP[{Minute, Milli AbsorbanceUnit}]

    Absorbance3D

    The measured Absorbance at each Wavelength for each retention time point during the course of the experiment for the PhotoDiodeArray (PDA) detector.
    Format: Single
    Class: BigQuantityArray
    Unit: ['1 minute', '1 nanometer', '1 milli AbsorbanceUnit']
    Programmatic Pattern: BigQuantityArrayP[{Minute, Meter Nano, AbsorbanceUnit Milli}]

    Pressure

    The chromatogram of system pressure vs. time during the course of the experiment.
    Format: Single
    Class: QuantityArray
    Unit: ['1 minute', '1 pound‐force per inch squared']
    Programmatic Pattern: QuantityCoordinatesP[{Minute, PSI}]

    Temperature

    The chromatogram of column temperature vs. time during the course of the experiment.
    Format: Single
    Class: QuantityArray
    Unit: ['1 minute', '1 degree Celsius']
    Programmatic Pattern: QuantityCoordinatesP[{Minute, Celsius}]

    RawDataFile

    The file containing all raw data pertaining to the mass spectrometry measurement of this sample zipped into one directory.
    Format: Single
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[EmeraldCloudFile]

Analysis & Reports

    ChromatogramComposition Analyses

    Sample composition analyses performed on the Absorbance.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Analysis, Composition][StandardData] | Object[Analysis, Composition][AssayData]

    IonAbundance3DPeaksAnalyses

    Peak picking analyses performed on the IonAbundance3D data.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Analysis][Reference]

    IonAbundancePeaksAnalyses

    Peak picking analyses performed on the IonAbundance data.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Analysis][Reference]

    MassSpectrumPeaksAnalyses

    Peak picking analyses performed on the MassSpectrum data.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Analysis][Reference]

    AbsorbancePeaksAnalyses

    Peak picking analyses performed on the Absorbance.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Analysis][Reference]

    Absorbance3DPeaksAnalyses

    Peak picking analyses performed on the Absorbance3D.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Analysis][Reference]

    SmoothingAnalyses

    Smoothing analysis performed on this data.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Analysis][Reference]

    DownsamplingAnalyses

    Downsampling analyses performed on this data.
    Format: Multiple
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[Analysis][Reference]
Last modified on Mon 26 Sep 2022 15:43:44
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