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ECL`

ExperimentNMR2D

ExperimentNMR2D[Samples]⟹Protocol

generates a Protocol object for measuring the two-dimensional nuclear magnetic resonance (NMR) spectrum of provided Samples.

    
Nuclear magnetic resonance (NMR) is a spectroscopic technique used to identify and characterize the chemical structure of compounds. Two-dimensional NMR consists of the collection of a series of one-dimensional NMR scans in order to obtain correlations between different nuclei that can be plotted in two dimensions. These correlations can give information about the through-bond or through-space proximity of different nuclei, and are useful for elucidating the structure of much more complex molecules than is possible through one-dimensional NMR.
    

Experimental Principles

    Figure 1.1: Step 1: Sample is dissolved in specified NMRSolvent. Step 2: Samples are transferred into NMR tubes. Step 3: The tubes are loaded onto the NMR instrument. Step 4: The spectrum is collected for each of the samples. Step 5 (optional): The data is assessed using PlotNMR2D.

Instrumentation

    Ascend 500

    Figure 2.1: Step 1: Sample is dissolved in specified NMRSolvent. Step 2: Samples are transferred into NMR tubes. Step 3: The tubes are loaded onto the NMR instrument. Step 4: The spectrum is collected for each of the samples. Step 5 (optional): The data is assessed using PlotNMR2D.

Experiment Options

    General

    ExperimentType

    The spectroscopic method used to obtain the 2D NMR spectrum.
    Figure 3.1: Note that for all options, the Direct and Indirect options refer to what are also known as the f2/T2 and f1/T1 nuclei, respectively.
    Default Value: Automatic
    Default Calculation: Automatically set to HSQC if IndirectNucleus -> 13C | 15N, or COSY if IndirectNucleus -> 1H and TOCSYMixTime is not set, or TOCSY if IndirectNucleus -> 1H and TOCSYMixTime is set.
    Pattern Description: COSY, DQFCOSY, COSYBeta, TOCSY, HMBC, HSQC, HSQCTOCSY, HMQC, HMQCTOCSY, NOESY, or ROESY.
    Programmatic Pattern: NMR2DExperimentP | Automatic
    Index Matches to: experiment samples

    TOCSYMixTime

    The duration of the spin-lock sequence prior to data collection for TOCSY, HSQCTOCSY, and HMQCTOCSY experiments.
    Default Value: Automatic
    Default Calculation: Automatically set to 80 Millisecond if ExperimentType -> TOCSY|HMQCTOCSY, 60 Millisecond if ExperimentType -> HSQC, or Null otherwise.
    Pattern Description: Greater than or equal to 10 milliseconds and less than or equal to 120 milliseconds or Null.
    Programmatic Pattern: (RangeP[10*Millisecond, 120*Millisecond] | Automatic) | Null
    Index Matches to: experiment samples

    PulseSequence

    The file delineating the custom pulse sequence desired for this experiment. File must be a text file in the form described in the UserManualFiles field of Model[Instrument, NMR, "Ascend 500"]. This will override whatever the ExperimentType option is set to. Note that this option should only be set by pro users and that the user is liable for any damage this custom pulse sequence may inflict on the probe or instrument.
    Default Value: Null
    Pattern Description: An object of type or subtype Object[EmeraldCloudFile] or a string or Null.
    Programmatic Pattern: (ObjectP[Object[EmeraldCloudFile]] | _String) | Null
    Index Matches to: experiment samples

    Probe

    The part inserted into the NMR that excites nuclear spins, detects the signal, and collects data.
    Default Value: Automatic
    Default Calculation: Automatically set to Model[Part, NMRProbe, "Inverse Triple Resonance (TXI) Probe (5 mm)"] if performing an experiment with 15N as one of the nuclei, or Model[Part, NMRProbe, "SmartProbe (5 mm)"] otherwise.
    Pattern Description: An object of type or subtype Model[Part, NMRProbe] or Object[Part, NMRProbe]
    Programmatic Pattern: ObjectP[{Model[Part, NMRProbe], Object[Part, NMRProbe]}] | Automatic

    Instrument

    The NMR instrument used for this experiment.
    Default Value: Model[Instrument, NMR, Ascend 500]
    Pattern Description: An object of type or subtype Model[Instrument, NMR] or Object[Instrument, NMR]
    Programmatic Pattern: ObjectP[{Model[Instrument, NMR], Object[Instrument, NMR]}]

    Sample Parameters

    DeuteratedSolvent

    The deuterated solvent in which the provided samples will be dissolved in prior to taking their spectra (or, if the samples are already in the NMR tube, what solvent was used to dissolve them).
    Default Value: Model[Sample, Deuterium oxide]
    Pattern Description: An object of type or subtype Model[Sample] or Object[Sample] or a prepared sample or Water, Chloroform, DMSO, Benzene, Acetone, Acetonitrile, or Methanol.
    Programmatic Pattern: DeuteratedSolventP | (ObjectP[{Model[Sample], Object[Sample]}] | _String)
    Index Matches to: experiment samples

    SolventVolume

    The amount of the specified DeuteratedSolvent to add to the sample, the combination of which will be read in the NMR spectrometer. If directly set to 0 uL then neat sample will itself be added to an NMR tube.
    Default Value: Automatic
    Default Calculation: Automatically set to Null if the sample is already in an NMR tube, or a volume such that SampleAmount + SolventVolume = 700 uL if it is not.
    Pattern Description: Greater than or equal to 0 microliters and less than or equal to 1000 microliters or Null.
    Programmatic Pattern: (RangeP[0*Microliter, 1000*Microliter] | Automatic) | Null
    Index Matches to: experiment samples

    SampleAmount

    The amount of sample (after aliquoting, if applicable) that will be dissolved in the specified DeuteratedSolvent.
    Default Value: Automatic
    Default Calculation: Automatically set to Null if the sample is already in an NMR tube, or if not, to the smaller of 5 Milligram or the full mass of the sample if a solid, the smaller or 10 Microliter or the full volume of the sample if a liquid, or 1 unit if a counted sample.
    Pattern Description: Count or Count or Mass or Volume or Null.
    Programmatic Pattern: ((RangeP[1*Microliter, 1000*Microliter] | RangeP[1*Milligram, 3*Gram] | GreaterP[0*Unit, 1*Unit] | GreaterP[0., 1.]) | Automatic) | Null
    Index Matches to: experiment samples

    SampleTemperature

    The temperature at which the sample will be held prior to and during data collection.
    Default Value: Ambient
    Pattern Description: Ambient or greater than or equal to -50 degrees Celsius and less than or equal to 60 degrees Celsius or Null.
    Programmatic Pattern: (Ambient | RangeP[-50*Celsius, 60*Celsius]) | Null
    Index Matches to: experiment samples

    NMRTube

    The model of NMR tube in which the provided input sample will be placed prior to data collection.
    Default Value: Model[Container, Vessel, NMR Tube, 5 mm x 103.5 mm]
    Pattern Description: An object of type or subtype Model[Container, Vessel]
    Programmatic Pattern: ObjectP[{Model[Container, Vessel]}]
    Index Matches to: experiment samples

    Indirect Nucleus Stimulation

    IndirectNucleus

    The nucleus whose spectrum is measured through the modulation of the directly-measured 1H spectrum as a function of time rather than directly-measured. This is sometimes referred to as the f1 or T1 nucleus, and is displayed on the vertical axis of the output plot.
    Default Value: Automatic
    Default Calculation: Automatically set to 13C if ExperimentType -> HSQC|HMQC|HMBC|HSQCTOCSY|HMQCTOCSY, and 1H otherwise.
    Pattern Description: 1H, 13C, or 15N.
    Programmatic Pattern: IndirectNucleus2DP | Automatic
    Index Matches to: experiment samples

    IndirectSpectralDomain

    The range of the observed frequencies for the indirectly-observed nucleus.
    Default Value: Automatic
    Default Calculation: See the table in the ExperimentNMR2D documentaiton to see what this is automatically set to.
    Pattern Description: A span from anything greater than or equal to -200 parts per million and less than or equal to 600 parts per million to anything greater than or equal to -200 parts per million and less than or equal to 600 parts per million.
    Programmatic Pattern: RangeP[-200*PPM, 600*PPM] ;; RangeP[-200*PPM, 600*PPM] | Automatic
    Index Matches to: experiment samples

    IndirectNumberOfPoints

    The number of directly-measured free induction decays (FIDs) collected that together constitute the FIDs of the indirectly-measured nucleus.
    Default Value: Automatic
    Default Calculation: Automatically set to 128 if ExperimentType-> COSY|COSYBeta|HMQC|HMBC|HMQCTOCSY and 256 if ExperimentType -> DQFCOSY|TOCSY|HSQC|HSQCTOCSY|NOESY|ROESY.
    Pattern Description: Greater than or equal to 4 and less than or equal to 32768 in increments of 1.
    Programmatic Pattern: RangeP[4, 32768, 1] | Automatic
    Index Matches to: experiment samples

    Direct Nucleus Stimulation

    DirectNumberOfPoints

    The number of data points collected for each directly-measured free induction decay (FID). A higher value represents in observation of the FID for a longer length of time and thus an increase of signal-to-noise in the direct dimension.
    Default Value: Automatic
    Default Calculation: If DirectAcquisitionTime and DirectSpectralDomain are both specified, automatically set to (DirectAcquisitionTime * (DirectSpectralDomain * 1e-06 * [Frequency of NMR Instrument])). Otherwise, set to 1024 if ExperimentType-> HMQC|HMQCTOCSY, or 2048 for anything else.
    Pattern Description: Greater than or equal to 4 and less than or equal to 4096 in increments of 1.
    Programmatic Pattern: RangeP[4, 4096, 1] | Automatic
    Index Matches to: experiment samples

    DirectAcquisitionTime

    Length of time during which the NMR signal is sampled and digitized per directly-measured scan.
    Default Value: Automatic
    Default Calculation: Automatically set to ((DirectNumberOfPoints * 1e06) / (DirectSpectralDomain * [Frequency of NMR Instrument])).
    Pattern Description: Greater than or equal to 0.1 seconds and less than or equal to 30 seconds.
    Programmatic Pattern: RangeP[0.1*Second, 30*Second] | Automatic
    Index Matches to: experiment samples

    DirectSpectralDomain

    The range of the observed frequencies for the directly-observed nucleus.
    Figure 3.2: This table indicates how the DirectSpectralDomain and IndirectSpectralDomain options are automatically determined.
    Default Value: Automatic
    Default Calculation: See the table in the ExperimentNMR2D documentation to see what this is automatically set to if DirectNumberOfPoints and/or DirectAcquisitionTime are NOT specified. If DirectNumberOfPoints and DirectAcquisitionTime are both specified, automatically set to a span of width ((DirectNumberOfPoints * 1e06) / (DirectAcquisitionTime * [Frequency of NMR Instrument])) and centered at 4.7 PPM if ExperimentType -> COSYBeta | TOCSY | HMQC | HSQCTOCSY | HMQCTOCSY | NOESY | ROESY, 6.0 PPM if ExperimentType-> COSY | HSQC (IndirectNucleus -> 13C) | HMBC (IndirectNucleus -> 15N), 5.5 PPM if ExperimentType-> DQFCOSY, 6.5 PPM if ExperimentType-> HSQC (IndirectNucleus -> 15N), and 6.3 PPM if ExperimentType-> HMBC (IndirectNucleus -> 13C).
    Pattern Description: A span from anything greater than or equal to -5 parts per million and less than or equal to 15 parts per million to anything greater than or equal to -5 parts per million and less than or equal to 15 parts per million.
    Programmatic Pattern: RangeP[-5*PPM, 15*PPM] ;; RangeP[-5*PPM, 15*PPM] | Automatic
    Index Matches to: experiment samples

    Data Acquisition

    NumberOfScans

    The number of pulse and read cycles that will be averaged together that are applied to each sample for each directly measured free induction decay (FID).
    Default Value: Automatic
    Default Calculation: Automatically set to 2 if ExperimentType -> COSY, 4 if ExperimentType -> HSQC (13C), DQFCOSY, HMBC (13C), HMQC, or HMQCTOCSY, 8 if ExperimentType -> HSQC (15N), COSYBeta, TOCSY, HMBC (15N), or HSQCTOCSY, and 16 if ExperimentType -> NOESY or ROESY.
    Pattern Description: 1 or Multiple of 2.
    Programmatic Pattern: (RangeP[1, 1] | RangeP[2, 128, 2]) | Automatic
    Index Matches to: experiment samples

    NumberOfDummyScans

    The number of scans performed before the receiver is turned on and data is collected for each directly measured free induction decay (FID).
    Default Value: Automatic
    Default Calculation: Automatically set to 16 if ExperimentType -> HSQC (15N), COSY, DQFCOSY, COSYBeta, TOCSY, HMBC (13C or 15N), HMQC, or HMQCTOCSY, and 32 if ExperimentType -> HSQC (13C), HSQCTOCSY, NOESY, or ROESY.
    Pattern Description: 1 or Multiple of 2.
    Programmatic Pattern: (RangeP[1, 1] | RangeP[2, 128, 2]) | Automatic
    Index Matches to: experiment samples

    WaterSuppression

    Indicates the method of eliminating a water signal from the 1D spectrum collected prior to the 2D spectrum. Note that this may only be set when IndirectNucleus is set to 13C or 15N.
    Default Value: None
    Pattern Description: {Presaturation, WATERGATE, ExcitationSculpting} or None.
    Programmatic Pattern: WaterSuppressionMethodP | None
    Index Matches to: experiment samples

    Protocol

    NumberOfReplicates

    The number of times to repeat NMR reading on each provided sample. If Aliquot -> True, this also indicates the number of times each provided sample will be aliquoted.
    Default Value: Null
    Pattern Description: Greater than or equal to 2 in increments of 1 or Null.
    Programmatic Pattern: GreaterEqualP[2, 1] | Null

    Model Input

    PreparedModelContainer

    Indicates the container in which a Model[Sample] specified as input to the experiment function will be prepared.
    Default Value: Automatic
    Default Calculation: If PreparedModelAmount is set to All and when the input model has a product associated with both Amount and DefaultContainerModel populated, automatically set to the DefaultContainerModel value in the product. Otherwise set to Model[Container, Vessel, "2mL Tube"].
    Pattern Description: An object of type or subtype Model[Container] or Null.
    Programmatic Pattern: (ObjectP[Model[Container]] | Automatic) | Null
    Index Matches to: experiment samples

    PreparedModelAmount

    Indicates the amount of a Model[Sample] specified as input to the experiment function that will be prepared in the PreparedModelContainer. When set to All and the input model sample is not preparable, the entire amount of the input model sample that comes from one of the Products is prepared. The selected product must have both Amount and DefaultContainerModel populated, and it must not be a KitProduct. When set to All and the input model is preparable such as water, 1 Milliliter of the input model sample is prepared.
    Default Value: Automatic
    Default Calculation: Automatically set to 1 Milliliter.
    Pattern Description: All or Count or Count or Mass or Volume or Null.
    Programmatic Pattern: ((RangeP[1*Microliter, 20*Liter] | RangeP[1*Milligram, 20*Kilogram] | GreaterP[0*Unit, 1*Unit] | GreaterP[0., 1.] | All) | Automatic) | Null
    Index Matches to: experiment samples

    Post Experiment

    SamplesInStorageCondition

    The non-default conditions under which the SamplesIn of this experiment should be stored after the protocol is completed. If left unset, SamplesIn will be stored according to their current StorageCondition.
    Default Value: Null
    Pattern Description: {AmbientStorage, EnclosedAmbientStorage, Refrigerator, Freezer, DeepFreezer, CryogenicStorage, YeastIncubation, YeastShakingIncubation, BacterialIncubation, BacterialShakingIncubation, MammalianIncubation, ViralIncubation, CrystalIncubation, AcceleratedTesting, IntermediateTesting, LongTermTesting, UVVisLightTesting} or Disposal or Null.
    Programmatic Pattern: (Alternatives[SampleStorageTypeP | Disposal]) | Null
    Index Matches to: experiment samples

    SamplesOutStorageCondition

    The non-default conditions under which any new samples generated by this experiment should be stored after the protocol is completed. If left unset, the new samples will be stored according to their Models' DefaultStorageCondition.
    Default Value: Null
    Pattern Description: {AmbientStorage, EnclosedAmbientStorage, Refrigerator, Freezer, DeepFreezer, CryogenicStorage, YeastIncubation, YeastShakingIncubation, BacterialIncubation, BacterialShakingIncubation, MammalianIncubation, ViralIncubation, CrystalIncubation, AcceleratedTesting, IntermediateTesting, LongTermTesting, UVVisLightTesting} or Disposal or Null.
    Programmatic Pattern: (Alternatives[SampleStorageTypeP | Disposal]) | Null
    Index Matches to: experiment samples

Sample Prep Options

    Sample Preparation

    PreparatoryUnitOperations

    Specifies a sequence of transferring, aliquoting, consolidating, or mixing of new or existing samples before the main experiment. These prepared samples can be used in the main experiment by referencing their defined name. For more information, please reference the documentation for ExperimentSamplePreparation.
    Default Value: Null
    Pattern Description: List of one or more unit Operation ManualSamplePreparation or RoboticSamplePreparation or unit Operation must match SamplePreparationP entries or Null.
    Programmatic Pattern: {((ManualSamplePreparationMethodP | RoboticSamplePreparationMethodP) | SamplePreparationP)..} | Null

    Preparatory Incubation

    Incubate

    Indicates if the SamplesIn should be incubated at a fixed temperature prior to starting the experiment or any aliquoting. Sample Preparation occurs in the order of Incubation, Centrifugation, Filtration, and then Aliquoting (if specified).
    Default Value: Automatic
    Default Calculation: Resolves to True if any of the corresponding Incubation options are set. Otherwise, resolves to False.
    Pattern Description: True or False.
    Programmatic Pattern: BooleanP | Automatic
    Index Matches to: experiment samples

    IncubationTemperature

    Temperature at which the SamplesIn should be incubated for the duration of the IncubationTime prior to starting the experiment.
    Default Value: Automatic
    Pattern Description: Ambient or greater than or equal to -20 degrees Celsius and less than or equal to 500 degrees Celsius or Null.
    Programmatic Pattern: ((Ambient | RangeP[$MinIncubationTemperature, $MaxIncubationTemperature]) | Automatic) | Null
    Index Matches to: experiment samples

    IncubationTime

    Duration for which SamplesIn should be incubated at the IncubationTemperature, prior to starting the experiment.
    Default Value: Automatic
    Pattern Description: Greater than or equal to 1 minute and less than or equal to 72 hours or Null.
    Programmatic Pattern: (RangeP[1*Minute, $MaxExperimentTime] | Automatic) | Null
    Index Matches to: experiment samples

    Mix

    Indicates if this sample should be mixed while incubated, prior to starting the experiment.
    Default Value: Automatic
    Default Calculation: Automatically resolves to True if any Mix related options are set. Otherwise, resolves to False.
    Pattern Description: True or False or Null.
    Programmatic Pattern: (BooleanP | Automatic) | Null
    Index Matches to: experiment samples

    MixType

    Indicates the style of motion used to mix the sample, prior to starting the experiment.
    Default Value: Automatic
    Default Calculation: Automatically resolves based on the container of the sample and the Mix option.
    Pattern Description: Roll, Vortex, Sonicate, Pipette, Invert, Stir, Shake, Homogenize, Swirl, Disrupt, or Nutate or Null.
    Programmatic Pattern: (MixTypeP | Automatic) | Null
    Index Matches to: experiment samples

    MixUntilDissolved

    Indicates if the mix should be continued up to the MaxIncubationTime or MaxNumberOfMixes (chosen according to the mix Type), in an attempt dissolve any solute. Any mixing/incubation will occur prior to starting the experiment.
    Default Value: Automatic
    Default Calculation: Automatically resolves to True if MaxIncubationTime or MaxNumberOfMixes is set.
    Pattern Description: True or False or Null.
    Programmatic Pattern: (BooleanP | Automatic) | Null
    Index Matches to: experiment samples

    MaxIncubationTime

    Maximum duration of time for which the samples will be mixed while incubated in an attempt to dissolve any solute, if the MixUntilDissolved option is chosen. This occurs prior to starting the experiment.
    Default Value: Automatic
    Default Calculation: Automatically resolves based on MixType, MixUntilDissolved, and the container of the given sample.
    Pattern Description: Greater than or equal to 1 minute and less than or equal to 72 hours or Null.
    Programmatic Pattern: (RangeP[1*Minute, $MaxExperimentTime] | Automatic) | Null
    Index Matches to: experiment samples

    IncubationInstrument

    The instrument used to perform the Mix and/or Incubation, prior to starting the experiment.
    Default Value: Automatic
    Default Calculation: Automatically resolves based on the options Mix, Temperature, MixType and container of the sample.
    Pattern Description: An object of type or subtype Model[Instrument, Roller], Model[Instrument, OverheadStirrer], Model[Instrument, Vortex], Model[Instrument, Shaker], Model[Instrument, BottleRoller], Model[Instrument, Roller], Model[Instrument, Sonicator], Model[Instrument, HeatBlock], Model[Instrument, Homogenizer], Model[Instrument, Disruptor], Model[Instrument, Nutator], Model[Instrument, Thermocycler], Model[Instrument, EnvironmentalChamber], Model[Instrument, Pipette], Object[Instrument, Roller], Object[Instrument, OverheadStirrer], Object[Instrument, Vortex], Object[Instrument, Shaker], Object[Instrument, BottleRoller], Object[Instrument, Roller], Object[Instrument, Sonicator], Object[Instrument, HeatBlock], Object[Instrument, Homogenizer], Object[Instrument, Disruptor], Object[Instrument, Nutator], Object[Instrument, Thermocycler], Object[Instrument, EnvironmentalChamber], or Object[Instrument, Pipette] or Null.
    Programmatic Pattern: (ObjectP[Join[MixInstrumentModels, MixInstrumentObjects]] | Automatic) | Null
    Index Matches to: experiment samples

    AnnealingTime

    Minimum duration for which the SamplesIn should remain in the incubator allowing the system to settle to room temperature after the IncubationTime has passed but prior to starting the experiment.
    Default Value: Automatic
    Pattern Description: Greater than or equal to 0 minutes and less than or equal to 72 hours or Null.
    Programmatic Pattern: (RangeP[0*Minute, $MaxExperimentTime] | Automatic) | Null
    Index Matches to: experiment samples

    IncubateAliquotContainer

    The desired type of container that should be used to prepare and house the incubation samples which should be used in lieu of the SamplesIn for the experiment.
    Default Value: Automatic
    Pattern Description: An object of type or subtype Model[Container] or {Index, Container} or Null.
    Programmatic Pattern: ((ObjectP[Model[Container]] | {GreaterEqualP[1, 1] | (Automatic | Null), (ObjectP[{Model[Container], Object[Container]}] | _String) | Automatic}) | Automatic) | Null
    Index Matches to: experiment samples

    IncubateAliquotDestinationWell

    The desired position in the corresponding IncubateAliquotContainer in which the aliquot samples will be placed.
    Default Value: Automatic
    Default Calculation: Automatically resolves to A1 in containers with only one position. For plates, fills wells in the order provided by the function AllWells.
    Pattern Description: Any well from A1 to H12 or Null.
    Programmatic Pattern: (WellPositionP | Automatic) | Null
    Index Matches to: experiment samples

    IncubateAliquot

    The amount of each sample that should be transferred from the SamplesIn into the IncubateAliquotContainer when performing an aliquot before incubation.
    Default Value: Automatic
    Default Calculation: Automatically set as the smaller between the current sample volume and the maximum volume of the destination container.
    Pattern Description: All or greater than or equal to 1 microliter and less than or equal to 20 liters or Null.
    Programmatic Pattern: ((RangeP[1*Microliter, 20*Liter] | All) | Automatic) | Null
    Index Matches to: experiment samples

    Preparatory Centrifugation

    Centrifuge

    Indicates if the SamplesIn should be centrifuged prior to starting the experiment or any aliquoting. Sample Preparation occurs in the order of Incubation, Centrifugation, Filtration, and then Aliquoting (if specified).
    Default Value: Automatic
    Default Calculation: Resolves to True if any of the corresponding Centrifuge options are set. Otherwise, resolves to False.
    Pattern Description: True or False.
    Programmatic Pattern: BooleanP | Automatic
    Index Matches to: experiment samples

    CentrifugeInstrument

    The centrifuge that will be used to spin the provided samples prior to starting the experiment.
    Default Value: Automatic
    Pattern Description: An object of type or subtype Model[Instrument, Centrifuge] or Object[Instrument, Centrifuge] or Null.
    Programmatic Pattern: (ObjectP[{Model[Instrument, Centrifuge], Object[Instrument, Centrifuge]}] | Automatic) | Null
    Index Matches to: experiment samples

    CentrifugeIntensity

    The rotational speed or the force that will be applied to the samples by centrifugation prior to starting the experiment.
    Default Value: Automatic
    Pattern Description: Greater than 0 revolutions per minute or greater than 0 standard accelerations due to gravity on the surface of the earth or Null.
    Programmatic Pattern: ((GreaterP[0*RPM] | GreaterP[0*GravitationalAcceleration]) | Automatic) | Null
    Index Matches to: experiment samples

    CentrifugeTime

    The amount of time for which the SamplesIn should be centrifuged prior to starting the experiment.
    Default Value: Automatic
    Pattern Description: Greater than 0 minutes or Null.
    Programmatic Pattern: (GreaterP[0*Minute] | Automatic) | Null
    Index Matches to: experiment samples

    CentrifugeTemperature

    The temperature at which the centrifuge chamber should be held while the samples are being centrifuged prior to starting the experiment.
    Default Value: Automatic
    Pattern Description: Ambient or greater than or equal to -10 degrees Celsius and less than or equal to 40 degrees Celsius or Null.
    Programmatic Pattern: ((Ambient | RangeP[-10*Celsius, 40*Celsius]) | Automatic) | Null
    Index Matches to: experiment samples

    CentrifugeAliquotContainer

    The desired type of container that should be used to prepare and house the centrifuge samples which should be used in lieu of the SamplesIn for the experiment.
    Default Value: Automatic
    Pattern Description: An object of type or subtype Model[Container] or {Index, Container} or Null.
    Programmatic Pattern: ((ObjectP[Model[Container]] | {GreaterEqualP[1, 1] | (Automatic | Null), (ObjectP[{Model[Container], Object[Container]}] | _String) | Automatic}) | Automatic) | Null
    Index Matches to: experiment samples

    CentrifugeAliquotDestinationWell

    The desired position in the corresponding AliquotContainer in which the aliquot samples will be placed.
    Default Value: Automatic
    Default Calculation: Automatically resolves to A1 in containers with only one position. For plates, fills wells in the order provided by the function AllWells.
    Pattern Description: Any well from A1 to H12 or Null.
    Programmatic Pattern: (WellPositionP | Automatic) | Null
    Index Matches to: experiment samples

    CentrifugeAliquot

    The amount of each sample that should be transferred from the SamplesIn into the CentrifugeAliquotContainer when performing an aliquot before centrifugation.
    Default Value: Automatic
    Default Calculation: Automatically set as the smaller between the current sample volume and the maximum volume of the destination container.
    Pattern Description: All or greater than or equal to 1 microliter and less than or equal to 20 liters or Null.
    Programmatic Pattern: ((RangeP[1*Microliter, 20*Liter] | All) | Automatic) | Null
    Index Matches to: experiment samples

    Preparatory Filtering

    Filtration

    Indicates if the SamplesIn should be filter prior to starting the experiment or any aliquoting. Sample Preparation occurs in the order of Incubation, Centrifugation, Filtration, and then Aliquoting (if specified).
    Default Value: Automatic
    Default Calculation: Resolves to True if any of the corresponding Filter options are set. Otherwise, resolves to False.
    Pattern Description: True or False.
    Programmatic Pattern: BooleanP | Automatic
    Index Matches to: experiment samples

    FiltrationType

    The type of filtration method that should be used to perform the filtration.
    Default Value: Automatic
    Default Calculation: Will automatically resolve to a filtration type appropriate for the volume of sample being filtered.
    Pattern Description: PeristalticPump, Centrifuge, Vacuum, Syringe, or AirPressure or Null.
    Programmatic Pattern: (FiltrationTypeP | Automatic) | Null
    Index Matches to: experiment samples

    FilterInstrument

    The instrument that should be used to perform the filtration.
    Default Value: Automatic
    Default Calculation: Will automatically resolved to an instrument appropriate for the filtration type.
    Pattern Description: An object of type or subtype Model[Instrument, FilterBlock], Object[Instrument, FilterBlock], Model[Instrument, PeristalticPump], Object[Instrument, PeristalticPump], Model[Instrument, VacuumPump], Object[Instrument, VacuumPump], Model[Instrument, Centrifuge], Object[Instrument, Centrifuge], Model[Instrument, SyringePump], or Object[Instrument, SyringePump] or Null.
    Programmatic Pattern: (ObjectP[{Model[Instrument, FilterBlock], Object[Instrument, FilterBlock], Model[Instrument, PeristalticPump], Object[Instrument, PeristalticPump], Model[Instrument, VacuumPump], Object[Instrument, VacuumPump], Model[Instrument, Centrifuge], Object[Instrument, Centrifuge], Model[Instrument, SyringePump], Object[Instrument, SyringePump]}] | Automatic) | Null
    Index Matches to: experiment samples

    Filter

    The filter that should be used to remove impurities from the SamplesIn prior to starting the experiment.
    Default Value: Automatic
    Default Calculation: Will automatically resolve to a filter appropriate for the filtration type and instrument.
    Pattern Description: An object of type or subtype Model[Container, Plate, Filter], Model[Container, Vessel, Filter], or Model[Item, Filter] or Null.
    Programmatic Pattern: (ObjectP[{Model[Container, Plate, Filter], Model[Container, Vessel, Filter], Model[Item, Filter]}] | Automatic) | Null
    Index Matches to: experiment samples

    FilterMaterial

    The membrane material of the filter that should be used to remove impurities from the SamplesIn prior to starting the experiment.
    Default Value: Automatic
    Default Calculation: Resolves to an appropriate filter material for the given sample is Filtration is set to True.
    Pattern Description: Cellulose, Cotton, Polyethylene, Polypropylene, PTFE, Nylon, PES, PLUS, PVDF, GlassFiber, GHP, UHMWPE, EPDM, DuraporePVDF, GxF, ZebaDesaltingResin, NickelResin, AgaroseResin, CobaltResin, Silica, HLB, or AnoporeAlumina or Null.
    Programmatic Pattern: (FilterMembraneMaterialP | Automatic) | Null
    Index Matches to: experiment samples

    PrefilterMaterial

    The material from which the prefilter filtration membrane should be made of to remove impurities from the SamplesIn prior to starting the experiment.
    Default Value: Automatic
    Default Calculation: By default, no prefiltration is performed on samples, even when Filter->True.
    Pattern Description: Cellulose, Cotton, Polyethylene, Polypropylene, PTFE, Nylon, PES, PLUS, PVDF, GlassFiber, GHP, UHMWPE, EPDM, DuraporePVDF, GxF, ZebaDesaltingResin, NickelResin, AgaroseResin, CobaltResin, Silica, HLB, or AnoporeAlumina or Null.
    Programmatic Pattern: (FilterMembraneMaterialP | Automatic) | Null
    Index Matches to: experiment samples

    FilterPoreSize

    The pore size of the filter that should be used when removing impurities from the SamplesIn prior to starting the experiment.
    Default Value: Automatic
    Default Calculation: Resolves to an appropriate filter pore size for the given sample is Filtration is set to True.
    Pattern Description: 0.008 micrometers, 0.02 micrometers, 0.1 micrometers, 0.2 micrometers, 0.22 micrometers, 0.45 micrometers, 1. micrometer, 1.1 micrometers, 2.5 micrometers, 6. micrometers, 20. micrometers, 30. micrometers, or 100. micrometers or Null.
    Programmatic Pattern: (FilterSizeP | Automatic) | Null
    Index Matches to: experiment samples

    PrefilterPoreSize

    The pore size of the filter; all particles larger than this should be removed during the filtration.
    Default Value: Automatic
    Default Calculation: By default, no prefiltration is performed on samples, even when Filter->True.
    Pattern Description: 0.008 micrometers, 0.02 micrometers, 0.1 micrometers, 0.2 micrometers, 0.22 micrometers, 0.45 micrometers, 1. micrometer, 1.1 micrometers, 2.5 micrometers, 6. micrometers, 20. micrometers, 30. micrometers, or 100. micrometers or Null.
    Programmatic Pattern: (FilterSizeP | Automatic) | Null
    Index Matches to: experiment samples

    FilterSyringe

    The syringe used to force that sample through a filter.
    Default Value: Automatic
    Default Calculation: Resolves to an syringe appropriate to the volume of sample being filtered, if Filtration is set to True.
    Pattern Description: An object of type or subtype Model[Container, Syringe] or Object[Container, Syringe] or a prepared sample or Null.
    Programmatic Pattern: ((ObjectP[{Model[Container, Syringe], Object[Container, Syringe]}] | _String) | Automatic) | Null
    Index Matches to: experiment samples

    FilterHousing

    The filter housing that should be used to hold the filter membrane when filtration is performed using a standalone filter membrane.
    Default Value: Automatic
    Default Calculation: Resolve to an housing capable of holding the size of the membrane being used, if filter with Membrane FilterType is being used and Filtration is set to True.
    Pattern Description: An object of type or subtype Model[Instrument, FilterHousing], Object[Instrument, FilterHousing], Model[Instrument, FilterBlock], or Object[Instrument, FilterBlock] or Null.
    Programmatic Pattern: (ObjectP[{Model[Instrument, FilterHousing], Object[Instrument, FilterHousing], Model[Instrument, FilterBlock], Object[Instrument, FilterBlock]}] | Automatic) | Null
    Index Matches to: experiment samples

    FilterIntensity

    The rotational speed or force at which the samples will be centrifuged during filtration.
    Default Value: Automatic
    Default Calculation: Will automatically resolve to 2000 GravitationalAcceleration if FiltrationType is Centrifuge and Filtration is True.
    Pattern Description: Greater than 0 revolutions per minute or greater than 0 standard accelerations due to gravity on the surface of the earth or Null.
    Programmatic Pattern: ((GreaterP[0*RPM] | GreaterP[0*GravitationalAcceleration]) | Automatic) | Null
    Index Matches to: experiment samples

    FilterTime

    The amount of time for which the samples will be centrifuged during filtration.
    Default Value: Automatic
    Default Calculation: Will automatically resolve to 5 Minute if FiltrationType is Centrifuge and Filtration is True.
    Pattern Description: Greater than 0 minutes or Null.
    Programmatic Pattern: (GreaterP[0*Minute] | Automatic) | Null
    Index Matches to: experiment samples

    FilterTemperature

    The temperature at which the centrifuge chamber will be held while the samples are being centrifuged during filtration.
    Default Value: Automatic
    Default Calculation: Will automatically resolve to 22 Celsius if FiltrationType is Centrifuge and Filtration is True.
    Pattern Description: Greater than or equal to 4 degrees Celsius or Null.
    Programmatic Pattern: ((Alternatives[GreaterEqualP[4*Celsius]]) | Automatic) | Null
    Index Matches to: experiment samples

    FilterContainerOut

    The desired container filtered samples should be produced in or transferred into by the end of filtration, with indices indicating grouping of samples in the same plates, if desired.
    Default Value: Automatic
    Default Calculation: Automatically set as the PreferredContainer for the Volume of the sample. For plates, attempts to fill all wells of a single plate with the same model before using another one.
    Pattern Description: An object of type or subtype Model[Container] or Object[Container] or a prepared sample or {Index, Container} or Null.
    Programmatic Pattern: (((ObjectP[{Model[Container], Object[Container]}] | _String) | {GreaterEqualP[1, 1] | Automatic, (ObjectP[{Model[Container], Object[Container]}] | _String) | Automatic}) | Automatic) | Null
    Index Matches to: experiment samples

    FilterAliquotDestinationWell

    The desired position in the corresponding AliquotContainer in which the aliquot samples will be placed.
    Default Value: Automatic
    Default Calculation: Automatically resolves to A1 in containers with only one position. For plates, fills wells in the order provided by the function AllWells.
    Pattern Description: Any well from A1 to H12 or Null.
    Programmatic Pattern: (WellPositionP | Automatic) | Null
    Index Matches to: experiment samples

    FilterAliquotContainer

    The desired type of container that should be used to prepare and house the filter samples which should be used in lieu of the SamplesIn for the experiment.
    Default Value: Automatic
    Pattern Description: An object of type or subtype Model[Container] or {Index, Container} or Null.
    Programmatic Pattern: ((ObjectP[Model[Container]] | {GreaterEqualP[1, 1] | (Automatic | Null), (ObjectP[{Model[Container], Object[Container]}] | _String) | Automatic}) | Automatic) | Null
    Index Matches to: experiment samples

    FilterAliquot

    The amount of each sample that should be transferred from the SamplesIn into the FilterAliquotContainer when performing an aliquot before filtration.
    Default Value: Automatic
    Default Calculation: Automatically set as the smaller between the current sample volume and the maximum volume of the destination container.
    Pattern Description: All or greater than or equal to 1 microliter and less than or equal to 20 liters or Null.
    Programmatic Pattern: ((RangeP[1*Microliter, 20*Liter] | All) | Automatic) | Null
    Index Matches to: experiment samples

    FilterSterile

    Indicates if the filtration of the samples should be done in a sterile environment.
    Default Value: Automatic
    Default Calculation: Resolve to False if Filtration is indicated. If sterile filtration is desired, this option must manually be set to True.
    Pattern Description: True or False or Null.
    Programmatic Pattern: (BooleanP | Automatic) | Null
    Index Matches to: experiment samples

    Aliquoting

    Aliquot

    Indicates if aliquots should be taken from the SamplesIn and transferred into new AliquotSamples used in lieu of the SamplesIn for the experiment. Note that if NumberOfReplicates is specified this indicates that the input samples will also be aliquoted that number of times. Note that Aliquoting (if specified) occurs after any Sample Preparation (if specified).
    Default Value: Automatic
    Pattern Description: True or False.
    Programmatic Pattern: BooleanP | Automatic
    Index Matches to: experiment samples

    AliquotAmount

    The amount of a sample that should be transferred from the input samples into aliquots.
    Default Value: Automatic
    Default Calculation: Automatically set as the smaller between the current sample volume and the maximum volume of the destination container if a liquid, or the current Mass or Count if a solid or counted item, respectively.
    Pattern Description: All or Count or Count or Mass or Volume or Null.
    Programmatic Pattern: ((RangeP[1*Microliter, 20*Liter] | RangeP[1*Milligram, 20*Kilogram] | GreaterP[0*Unit, 1*Unit] | GreaterP[0., 1.] | All) | Automatic) | Null
    Index Matches to: experiment samples

    TargetConcentration

    The desired final concentration of analyte in the AliquotSamples after dilution of aliquots of SamplesIn with the ConcentratedBuffer and BufferDiluent which should be used in lieu of the SamplesIn for the experiment.
    Default Value: Automatic
    Default Calculation: Automatically calculated based on aliquot and buffer volumes.
    Pattern Description: Greater than 0 molar or greater than 0 grams per liter or Null.
    Programmatic Pattern: ((GreaterP[0*Molar] | GreaterP[0*(Gram/Liter)]) | Automatic) | Null
    Index Matches to: experiment samples

    TargetConcentrationAnalyte

    The substance whose final concentration is attained with the TargetConcentration option.
    Default Value: Automatic
    Default Calculation: Automatically set to the first value in the Analytes field of the input sample, or, if not populated, to the first analyte in the Composition field of the input sample, or if none exist, the first identity model of any kind in the Composition field.
    Pattern Description: An object of type or subtype Model[Molecule], Model[Molecule, cDNA], Model[Molecule, Oligomer], Model[Molecule, Transcript], Model[Molecule, Protein], Model[Molecule, Protein, Antibody], Model[Molecule, Carbohydrate], Model[Molecule, Polymer], Model[Resin], Model[Resin, SolidPhaseSupport], Model[Lysate], Model[ProprietaryFormulation], Model[Virus], Model[Cell], Model[Cell, Mammalian], Model[Cell, Bacteria], Model[Cell, Yeast], Model[Tissue], Model[Material], or Model[Species] or Null.
    Programmatic Pattern: (ObjectP[IdentityModelTypes] | Automatic) | Null
    Index Matches to: experiment samples

    AssayVolume

    The desired total volume of the aliquoted sample plus dilution buffer.
    Default Value: Automatic
    Default Calculation: Automatically determined based on Volume and TargetConcentration option values.
    Pattern Description: Greater than or equal to 1 microliter and less than or equal to 20 liters or Null.
    Programmatic Pattern: (RangeP[1*Microliter, 20*Liter] | Automatic) | Null
    Index Matches to: experiment samples

    ConcentratedBuffer

    The concentrated buffer which should be diluted by the BufferDilutionFactor in the final solution (i.e., the combination of the sample, ConcentratedBuffer, and BufferDiluent). The ConcentratedBuffer and BufferDiluent will be combined and then mixed with the sample, where the combined volume of these buffers is the difference between the AliquotAmount and the total AssayVolume.
    Default Value: Automatic
    Pattern Description: An object of type or subtype Model[Sample] or Object[Sample] or a prepared sample or Null.
    Programmatic Pattern: ((ObjectP[{Model[Sample], Object[Sample]}] | _String) | Automatic) | Null
    Index Matches to: experiment samples

    BufferDilutionFactor

    The dilution factor by which the concentrated buffer should be diluted in the final solution (i.e., the combination of the sample, ConcentratedBuffer, and BufferDiluent). The ConcentratedBuffer and BufferDiluent will be combined and then mixed with the sample, where the combined volume of these buffers is the difference between the AliquotAmount and the total AssayVolume.
    Default Value: Automatic
    Default Calculation: If ConcentratedBuffer is specified, automatically set to the ConcentratedBufferDilutionFactor of that sample; otherwise, set to Null.
    Pattern Description: Greater than or equal to 1 or Null.
    Programmatic Pattern: (GreaterEqualP[1] | Automatic) | Null
    Index Matches to: experiment samples

    BufferDiluent

    The buffer used to dilute the aliquot sample such that ConcentratedBuffer is diluted by BufferDilutionFactor in the final solution. The ConcentratedBuffer and BufferDiluent will be combined and then mixed with the sample, where the combined volume of these buffers is the difference between the AliquotAmount and the total AssayVolume.
    Default Value: Automatic
    Default Calculation: Automatically resolves to Model[Sample, "Milli-Q water"] if ConcentratedBuffer is specified; otherwise, resolves to Null.
    Pattern Description: An object of type or subtype Model[Sample] or Object[Sample] or a prepared sample or Null.
    Programmatic Pattern: ((ObjectP[{Model[Sample], Object[Sample]}] | _String) | Automatic) | Null
    Index Matches to: experiment samples

    AssayBuffer

    The buffer that should be added to any aliquots requiring dilution, where the volume of this buffer added is the difference between the AliquotAmount and the total AssayVolume.
    Default Value: Automatic
    Default Calculation: Automatically resolves to Model[Sample, "Milli-Q water"] if ConcentratedBuffer is not specified; otherwise, resolves to Null.
    Pattern Description: An object of type or subtype Model[Sample] or Object[Sample] or a prepared sample or Null.
    Programmatic Pattern: ((ObjectP[{Model[Sample], Object[Sample]}] | _String) | Automatic) | Null
    Index Matches to: experiment samples

    AliquotSampleStorageCondition

    The non-default conditions under which any aliquot samples generated by this experiment should be stored after the protocol is completed.
    Default Value: Automatic
    Pattern Description: {AmbientStorage, EnclosedAmbientStorage, Refrigerator, Freezer, DeepFreezer, CryogenicStorage, YeastIncubation, YeastShakingIncubation, BacterialIncubation, BacterialShakingIncubation, MammalianIncubation, ViralIncubation, CrystalIncubation, AcceleratedTesting, IntermediateTesting, LongTermTesting, UVVisLightTesting} or Disposal or Null.
    Programmatic Pattern: ((SampleStorageTypeP | Disposal) | Automatic) | Null
    Index Matches to: experiment samples

    DestinationWell

    The desired position in the corresponding AliquotContainer in which the aliquot samples will be placed.
    Default Value: Automatic
    Default Calculation: Automatically resolves to A1 in containers with only one position. For plates, fills wells in the order provided by the function AllWells.
    Pattern Description: Any well from A1 to H12 or list of one or more any well from A1 to H12 or any well from A1 to H12 entries or Null.
    Programmatic Pattern: ((WellPositionP | {((Automatic | Null) | WellPositionP)..}) | Automatic) | Null

    AliquotContainer

    The desired type of container that should be used to prepare and house the aliquot samples, with indices indicating grouping of samples in the same plates, if desired. This option will resolve to be the length of the SamplesIn * NumberOfReplicates.
    Default Value: Automatic
    Default Calculation: Automatically set as the PreferredContainer for the AssayVolume of the sample. For plates, attempts to fill all wells of a single plate with the same model before aliquoting into the next.
    Pattern Description: An object of type or subtype Model[Container] or Object[Container] or a prepared sample or Automatic or Null or {Index, Container} or list of one or more an object of type or subtype Model[Container] or Object[Container] or a prepared sample or Automatic or Null entries or list of one or more Automatic or Null or {Index, Container} entries.
    Programmatic Pattern: (((ObjectP[{Model[Container], Object[Container]}] | _String) | (Automatic | Null) | {GreaterEqualP[1, 1] | (Automatic | Null), (ObjectP[{Model[Container], Object[Container]}] | _String) | (Automatic | Null)} | {((ObjectP[{Model[Container], Object[Container]}] | _String) | (Automatic | Null))..} | {({GreaterEqualP[1, 1] | (Automatic | Null), (ObjectP[{Model[Container], Object[Container]}] | _String) | (Automatic | Null)} | (Automatic | Null))..}) | Automatic) | Null

    AliquotPreparation

    Indicates the desired scale at which liquid handling used to generate aliquots will occur.
    Default Value: Automatic
    Default Calculation: Automatic resolution will occur based on manipulation volumes and container types.
    Pattern Description: Manual or Robotic or Null.
    Programmatic Pattern: (PreparationMethodP | Automatic) | Null

    ConsolidateAliquots

    Indicates if identical aliquots should be prepared in the same container/position.
    Default Value: Automatic
    Pattern Description: True or False or Null.
    Programmatic Pattern: (BooleanP | Automatic) | Null

Protocol Options

    Organizational Information

    Template

    A template protocol whose methodology should be reproduced in running this experiment. Option values will be inherited from the template protocol, but can be individually overridden by directly specifying values for those options to this Experiment function.
    Default Value: Null
    Pattern Description: An object of type or subtype Object[Protocol] or an object of type or subtype of Object[Protocol] with UnresolvedOptions, ResolvedOptions specified or Null.
    Programmatic Pattern: (ObjectP[Object[Protocol]] | FieldReferenceP[Object[Protocol], {UnresolvedOptions, ResolvedOptions}]) | Null

    Name

    A object name which should be used to refer to the output object in lieu of an automatically generated ID number.
    Default Value: Null
    Pattern Description: A string or Null.
    Programmatic Pattern: _String | Null

    Post Experiment

    MeasureWeight

    Indicates if any solid samples that are modified in the course of the experiment should have their weights measured and updated after running the experiment. Please note that public samples are weighed regardless of the value of this option.
    Default Value: Automatic
    Pattern Description: True or False or Null.
    Programmatic Pattern: (BooleanP | Automatic) | Null

    MeasureVolume

    Indicates if any liquid samples that are modified in the course of the experiment should have their volumes measured and updated after running the experiment. Please note that public samples are volume measured regardless of the value of this option.
    Default Value: Automatic
    Pattern Description: True or False or Null.
    Programmatic Pattern: (BooleanP | Automatic) | Null

    ImageSample

    Indicates if any samples that are modified in the course of the experiment should be freshly imaged after running the experiment. Please note that public samples are imaged regardless of the value of this option.
    Default Value: Automatic
    Pattern Description: True or False or Null.
    Programmatic Pattern: (BooleanP | Automatic) | Null

Example Calls

    Specify the experiment type and nuclei of interest. Currently eleven different two-dimensional experiments are supported, including COSY, TOCSY, HSQC, HMBC, and ROESY (defined by NMR2DExperimentP).

    To control which two-dimensional experiment is performed, and on what nuclei, specify the ExperimentType, DirectNucleus, and IndirectNucleus options option
    To set more than experiment type for a single sample, list that sample multiple times:

    Acquisition parameters

    Specific acquisition parameters may be provided:

    Sample handling

    Specify how the NMR sample ought to be prepared, including how much sample to use, how much solvent to use, and what solvent to use:
    Specify the temperature at which the sample should be kept prior to and during data collection:

Data Processing

    Plot a two-dimensional spectrum and use the slider to adjust the contour level:

Warnings and Errors

    Messages  (26)

    DeprecatedModels  (1)

    If the provided sample has a deprecated model, an error will be thrown:

    DirectAcquisitionParametersIncompatible  (1)

    If DirectAcquisitionTime, DirectNumberOfPoints, and DirectSpectralDomain are all specified, they must follow the formula DirectAcquisitionTime == (DirectNumberOfPoints * 1e06) / ((Max[DirectSpectralDomain] - Min[DirectSpectralDomain]) * <frequency of NMR for relevant nucleus>):

    DiscardedSamples  (1)

    If the provided sample is discarded, an error will be thrown:

    ExperimentTypeNucleusIncompatible  (1)

    If ExperimentType and IndirectNucleus are not compatible, throw an error:

    InputContainsTemporalLinks  (1)

    Throw a message if given a temporal link:

    NMRTooManySamples  (1)

    If too many samples are used for one protocol, an error will be thrown:

    NMRTubesIncompatible  (1)

    If NMRTube is set to the Sealed NMR Tube, the sample must already be in that container model:

    NonStandardSolvent  (1)

    If the specified DeuteratedSolvent is not a standard deuterated solvent, throw a warning but continue:

    ObjectDoesNotExist  (4)

    Throw a message if we have a container that does not exist (ID form):

    Throw a message if we have a container that does not exist (name form):

    Throw a message if we have a sample that does not exist (ID form):

    Throw a message if we have a sample that does not exist (name form):

    PulseSequenceMustBeTextFile  (1)

    If the pulse sequence is specified, the file must be a text file:

    PulseSequenceSpecified  (1)

    If a pulse sequence is directly specified, throw a warning:

    SampleAmountNull  (4)

    If a sample is already in an NMR tube, SampleAmount must be Null:

    If a sample is already in an NMR tube, SolventVolume must be Null:

    If a sample is not already in an NMR tube, SampleAmount must not be Null:

    If a sample is not already in an NMR tube, SolventVolume must not be Null:

    SampleAmountStateConflict  (2)

    If SampleAmount is specified, its units must match the units of the input samples:

    If SampleAmount is specified, its units must match the units of the input samples after aliquoting:

    SampleAmountTooHigh  (1)

    If the SampleAmount is above the amount available after sample prep, throw an error:

    TOCSYMixTimeIncompatible  (1)

    If ExperimentType is not a TOCSY variant, TOCSYMixTime must be Null:

    UnsupportedNMRTube  (1)

    If the specified NMRTube are not currently supported by the ECL, an error will be thrown:

    WaterSuppression2DIncompatible  (1)

    If WaterSuppression is set, IndirectNucleus must be set to 13C or 15N (or ExperimentType must be set to an experiment that supports IndirectNucleus being set to this value):

    ZeroSpectralDomain  (2)

    If the length of DirectSpectralDomain is 0 PPM, an error is thrown:

    If the length of IndirectSpectralDomain is 0 PPM, an error is thrown:

Possible Issues

    Insufficient sampling

    If IndirectNumberOfPoints is too low for heteronuclear experiments like HSQC or HMBC, spectrum may be too noisy to interpret.
Last modified on Wed 17 Sep 2025 14:57:22

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