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ECL`

ExperimentNMR

ExperimentNMR[Samples]⟹Protocol

generates a Protocol object for measuring the 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. A sample is inserted into a magnetic field, which causes select nuclei (most commonly 1H and 13C) to absorb radio-frequency radiation. The frequency at which this occurs, and the intensity of this absorption, is proportional to the magnetic field around each nucleus. This magnetic field is heavily dependent on the chemical environment, and so each nucleus will give a characteristic signal depending on its surroundings. This produces a spectrum that allows identification of known molecules or the characterization of the structure of unknown ones.
    

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 AnalyzePeaks.

Instrumentation

    Ascend 500

    Figure 2.1: Samples in NMR tubes are lowered into the bore of the NMR instrument. A superconducting magnet cooled by liquid helium generates a strong magnetic field (11.7 T) that surrounds the sample and aligns the spin states of its nuclei. A radio-frequency pulse is applied to the sample which excites the nuclear spin states of the desired nucleus. Once the pulse is turned off, the excited spins emit a decaying rf signal known as a free induction decay (FID) as they return to equilibrium. Because the environment of each nucleus differs, the nature of this FID allows for the characterization of the structure of the provided sample.

Experiment Options

    Sample Parameters

    Nucleus

    The nucleus whose spins will be recorded in this experiment.
    Default Value: 1H
    Pattern Description: 1H, 13C, 19F, or 31P.
    Programmatic Pattern: Nucleus1DP
    Index Matches to: experiment samples

    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: Automatic
    Default Calculation: Automatically set to Model[Sample, "Milli-Q water"] if UseExternalStandard is True, otherwise set to 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)) | Automatic
    Index Matches to: experiment samples

    UseExternalStandard

    Indicate if an external standard is used in this experiment. For example, in an NMR experiment, an external standard is stored separately in a coaxial insert (sealed or not) inserted into the NMR tube. The external standard helps lock the magnetic field if not using a deuterated solvent for the experiment or helps quantify the sample amount. For now, we only support one sealed coaxial insert: Model[Container,Vessel,"3mm NMR Sealed Coaxial Insert with 3-(Trimethylsilyl)propionic-2,2,3,3-d4 in Deuterium Oxide"].
    Default Value: Automatic
    Default Calculation: Automatically set to True if SealedCoaxialInsert is specified. Else set to False.
    Pattern Description: True or False.
    Programmatic Pattern: BooleanP | Automatic
    Index Matches to: experiment samples

    SealedCoaxialInsert

    The sealed coaxial insert that used as an external standards during the experiment.
    Default Value: Automatic
    Default Calculation: Automatically set to Null if UseExternalStandard is False. Else set to Model[Container, Vessel, "3mm NMR Sealed Coaxial Insert with 3-(Trimethylsilyl)propionic-2,2,3,3-d4 in Deuterium Oxide"]
    Pattern Description: An object of type or subtype Model[Container, Vessel] or Null.
    Programmatic Pattern: (ObjectP[{Model[Container, Vessel]}] | Automatic) | Null
    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

    Data Acquisition

    NumberOfScans

    The number of pulse and read cycles that will be averaged together that are applied to each sample.
    Default Value: Automatic
    Default Calculation: Automatically set to 16 if Nucleus -> 1H or 19F, 1024 if Nucleus -> 13C, and 32 if Nucleus -> 31P.
    Pattern Description: Greater than or equal to 1 and less than or equal to 500000 in increments of 1.
    Programmatic Pattern: RangeP[1, 500000, 1] | Automatic
    Index Matches to: experiment samples

    NumberOfDummyScans

    The number of scans performed before the receiver is turned on and data is collected for each sample.
    Default Value: Automatic
    Default Calculation: Automatically set to 2 if Nucleus -> 1H, and 4 if Nucleus -> 13C, 19F, or 31P.
    Pattern Description: 1 or Multiple of 2.
    Programmatic Pattern: (RangeP[1, 1] | RangeP[2, 128, 2]) | Automatic
    Index Matches to: experiment samples

    AcquisitionTime

    Length of time during which the NMR signal is sampled and digitized per scan.
    Default Value: Automatic
    Default Calculation: Automatically set to 4 Second if Nucleus -> 1H, 1.1 Second if Nucleus -> 13C, 0.6 Second if Nucleus -> 19F, and 0.4 Second if Nucleus -> 31P
    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

    RelaxationDelay

    Length of time before the beginning of the PulseWidth of a given scan. In effect, this is also the length of time after the AcquisitionTime before the next scan begins.
    Default Value: Automatic
    Default Calculation: Automatically set to 1 Second if Nucleus -> 1H or 19F, and 2 Second if Nucleus -> 13C or 31P.
    Pattern Description: Greater than or equal to 0.1 seconds and less than or equal to 120 seconds.
    Programmatic Pattern: RangeP[0.1*Second, 120*Second] | Automatic
    Index Matches to: experiment samples

    PulseWidth

    Length of time during which the radio frequency pulse is turned on and the sample is irradiated per scan, assuming a 90 degree pulse. Note that for Nucleus -> 1H | 13C | 31P, the experiment is run with a 30 degree pulse, and so the specified pulse width is actually divided by 3. Although this lowers sensitivity per scan, it allows faster accumulation of data such that sensitivity is increased overall.
    Default Value: Automatic
    Default Calculation: Automatically set to 10 Microsecond if Nucleus -> 1H or 13C, 15 Microsecond if Nucleus -> 19F, and 14 Microsecond if Nucleus -> 31P.
    Pattern Description: Greater than or equal to 1 microsecond and less than or equal to 60 microseconds.
    Programmatic Pattern: RangeP[1*Microsecond, 60*Microsecond] | Automatic
    Index Matches to: experiment samples

    FlipAngle

    Angle of rotation for the first radio-frequency pulse
    Default Value: Automatic
    Default Calculation: Automatically set to 90 AngularDegree if Nucleus -> 19F, or if WaterSuppression is set to anything but None. All other cases set to 30 AngularDegree.
    Pattern Description: 30 degrees or 90 degrees.
    Programmatic Pattern: (30*AngularDegree | 90*AngularDegree) | Automatic
    Index Matches to: experiment samples

    SpectralDomain

    The range of the observed frequencies for a given spectrum.
    Default Value: Automatic
    Default Calculation: Automatically set to Span[-4 PPM, 16 PPM] if Nucleus -> 1H, Span[-20 PPM, 220 PPM] if Nucleus -> if 13C, Span[-220 PPM, 20 PPM] if Nucleus -> 19F, and Span[-250 PPM, 150 PPM] if Nucleus -> 31P.
    Pattern Description: A span from anything greater than or equal to -300 parts per million and less than or equal to 600 parts per million to anything greater than or equal to -300 parts per million and less than or equal to 600 parts per million.
    Programmatic Pattern: RangeP[-300*PPM, 600*PPM] ;; RangeP[-300*PPM, 600*PPM] | Automatic
    Index Matches to: experiment samples

    WaterSuppression

    Indicates the method of eliminating a water signal from the spectrum. Note that this may only be set if Nucleus -> 1H.
    Default Value: None
    Pattern Description: {Presaturation, WATERGATE, ExcitationSculpting} or None.
    Programmatic Pattern: WaterSuppressionMethodP | None
    Index Matches to: experiment samples

    Kinetic Data Acquisition

    TimeCourse

    Indicates if multiple spectra should be collected over time.
    Default Value: Automatic
    Default Calculation: Automatically set to True if TimeInterval or NumberOfTimeIntervals is specified, or False otherwise.
    Pattern Description: True or False.
    Programmatic Pattern: BooleanP | Automatic
    Index Matches to: experiment samples

    TimeInterval

    Indicates the length of time between the start of scans of the same sample when TimeCourse -> True.
    Default Value: Automatic
    Default Calculation: Automatically set to length of time for one scan + 1 Minute if TimeCourse is True, or Null otherwise.
    Pattern Description: Greater than 0 seconds or Null.
    Programmatic Pattern: (GreaterP[0*Second] | Automatic) | Null
    Index Matches to: experiment samples

    NumberOfTimeIntervals

    Indicates the number of spectra to be collected of the input sample when TimeCourse -> True.
    Default Value: Automatic
    Default Calculation: Automatically set to Floor[TotalTimeCourse / TimeInterval] + 1 if TotalTimeCourse is set, or 10 if TimeCourse is otherwise True, or Null otherwise.
    Pattern Description: Greater than or equal to 1 and less than or equal to 1000 in increments of 1 or Null.
    Programmatic Pattern: (RangeP[1, 1000, 1] | Automatic) | Null
    Index Matches to: experiment samples

    TotalTimeCourse

    Indicates the total duration of time during which scans are taken according to the TimeInterval.
    Default Value: Automatic
    Default Calculation: Automatically set to TimeInterval * NumberOfTimeIntervals if TimeCourse -> True, or Null otherwise.
    Pattern Description: Greater than 0 seconds or Null.
    Programmatic Pattern: (GreaterP[0*Second] | Automatic) | Null
    Index Matches to: experiment samples

    General

    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]}]

    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 Results

    • A simple 1D NMR of glucose in D_2O
    protocol = ExperimentNMR[
        Object[Sample,"id:qdkmxzkjOvWa"],
        Nucleus -> "1H", 
        AcquisitionTime -> 4 Second,
        NumberOfScans -> 16,
        DeuteratedSolvent -> Water,
        SampleAmounts -> 5 Milligram,
        SolventVolumes -> 700 Microliter
    ]
    • The results of this protocol reveal a clean spectrum with sharp peaks
    • Multiple spectra with different parameters can be performed on the same sample, including different nuclei
    • Note that the DeuteratedSolvent must be specified; otherwise, it will default to Deuterium Oxide, which may not be the desired solvent.
    protocol = ExperimentNMR[
        {Object[Sample,"id:n0k9mG80j7p1"], Object[Sample,"id:n0k9mG80j7p1"]},
        Nucleus -> {"1H", "13C"},
        NumberOfScans -> {64, 2048},
        DeuteratedSolvent -> Chloroform
    ]
    • AnalyzePeaks for this ^1H spectrum identifies the expected peaks for caffeine, the residual CDCl3 peak (~7.26 ppm), and evidence of trace water (~1.6 ppm)
    • For ^(13)C spectra, thresholds may need to be specified manually because signal is intrinscally much lower and peaks are extremely sharp.

Example Calls

    Specify the nucleus of interest. Currently 1H, 13C, 19F, and 31P are supported.

    To control which nucleus is read during the experiment, specify the Nucleus option:
    To set more than one nucleus 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 sample one-dimensional spectrum:
    Pick peaks of a spectrum using AnalyzePeaks:
    Automatically identify peak splittings in NMR data:
    Provide a molecule or molecule(s) in KnownSpecies to automatially assign peaks to atoms in each molecule:
    Override the automatic assignment of Peak Group 3 as a sextet by explicitly setting it as a generic multiplet:

Warnings and Errors

    Messages  (30)

    ConflictingExternalStandardOptions  (2)

    If UseExternalStandard is False, SealedCoaxialInsert cannot be specified:

    If UseExternalStandard is True, SealedCoaxialInsert must be specified:

    DeprecatedModels  (1)

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

    DiscardedSamples  (1)

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

    InputContainsTemporalLinks  (1)

    Throw a message if given a temporal link:

    KineticOptionMismatch  (1)

    TimeInterval, NumberOfTimeIntervals, and TotalTimeCourse cannot be contradictory:

    KineticOptionsIncompatibleNucleus  (1)

    If TimeCourse -> True, Nucleus must be 1H:

    KineticOptionsRequiredTogether  (1)

    If TimeCourse -> False, timing options may not be set to anything but Null:

    KineticOptionsWaterSuppression  (2)

    Sealed sample cannot use external standards:

    TimeCourse cannot be True when WaterSuppression is also specified:

    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:

    No30DegFlipAngleFor19F  (1)

    When Nucleus -> 19F, FlipAngle cannot be set to 30 AngularDegree:

    No30DegFlipAngleForWaterSuppression  (1)

    When WaterSuppression -> WATERGATE|ExcitationSculpting, FlipAngle cannot be set to 30 AngularDegree:

    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):

    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 and SolventVolume must not be Null:

    If a sample is not already in an NMR tube, SampleAmount and 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:

    TimeIntervalTooSmall  (1)

    TimeInterval must not be less than NumberOfScans * (AcquisitionTime + RelaxationDelay):

    UnsupportedNMRTube  (1)

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

    WaterSuppressionIncompatible  (1)

    If WaterSuppression is set, Nucleus must be set to 1H:

    ZeroSpectralDomain  (1)

    SpectralDomain must not be of length zero:

Possible Issues

    Sample too concentrated

    If too much sample is dissolved in too little solvent, the instrument may have a hard time locking onto the solvent's deuterium signal. This may cause substantial tailing in peaks.

    Volume too small

    If SolventVolume is set too low, the instrument may have trouble shimming. The resulting spectrum may show peak tailing and lower resolution. Recommended SolventVolume is at least 700 μL.
Last modified on Wed 8 Oct 2025 09:29:23

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