AnalyzeMeltingPoint

calculates melting temperature from melting curves that are stored in MeltingData object.

AnalyzeMeltingPoint[MeltingProtocol]⟹Object

calculates melting temperature from melting curves that are stored in MeltingProtocol object.

calculates melting temperature from raw data points.

AnalyzeMeltingPoint[MeltingDataSet]⟹Object

calculates melting temperature from temperature and response data stored in a list of objects MeltingDataSet, where each object contain one data point.

Details

Input

Output

General Options

Method Options

Examples

Example Setup

These expressions are used in the examples to follow:

Basic Examples (5)

Analyze all data sets in a protocol:

Analyze melting points for Fluorescence Spectra data (MultimodeSpectrophotometer instrument):

Analyze melting points from Absorbance Thermodynamics data:

Analyze some of the data sets in a thermal shift protocol:

Compute melting points from a raw melting curve data:

Additional Examples (14)

Analyze a list of data objects:

Analyze a list of data objects with multiple melting curves:

Analyze some of the data sets in a thermal shift protocol and plotting the result of the derivative of the melting curves. In addition the results of FluorescenceLaserPowerOptimizationResult are shown:

Anayze melting points for Fluorescence Spectra data with plotting the derivative overlayed on top of the melting curve and aggregation curves:

A set of AbsorbanceIntensity objects each containing one melting datapoints:

Compute melting points from a quantity array melting curve:

Custom transformation function to manipulate a 3D thermal response of a dataset:

Given list of quantity array melting curves:

Given list of raw melting curves:

Multiple sets of AbsorbanceIntensity objects each containing one melting datapoints:

Plot a melting point analysis:

Ratio transformation function:

Simple function which changes the dimension and averages the temperature values:

Upload and download test of options added to object:

Options (33)

DataProcessing (2)

Fit the data to a sigmoid and then calculate the melting point from the fitted sigmoid expression:

Smooth the data with a Gaussian filter before calculating the melting point:

DataSet (2)

Select the dataset to Analyze:

Select the dataset to Analyze using Field[] which works with nested fields as well:

DataSetTransformationFunction (1)

Custom transformation function to manipulate the thermal response of a dataset:

Domain (2)

Exclude from analysis any points outside the specified temperature domain:

If units are not specified, Domain is assumed to be in Celsius:

MeltingOnset (2)

Specify MeltingOnset to calculate the onset of melting temperature for AggregationCurveOnsetTemperature:

Specify the melting onset of melting and aggregation curves:

MeltingOnsetPercent (1)

Specify a certain percentage of deviation from the initial flat region to indicate the melting onset (intensity rise):

Method (2)

For InflectionPoint method, the melting point is defined as the inflection point of the alpha curve, which is the temperature at which the second derivative of the curve is zero:

For MidPoint method, the melting point is defined as the temperature corresponding to the halfway point between the top and bottom baseline:

Output (2)

Return only the melting temperature:

Return the melting temperatures from both the melting curve and cooling curve :

PlotType (1)

Only plot the Derivative curve:

Range (2)

Exclude from analysis any points outside the specified measurand (in this case, absorbance) range:

If units are not specified, Range is assumed to be in ArbitraryUnit:

ResponseDataSet (2)

A set of objects, each containing a melting datapoint with the response stored at ResponseDataSet:

A set of objects, each containing a melting datapoint with the response stored at ResponseDataSet using Field[] which is intended for nested fields:

ResponseTransformationFunction (1)

Using ResponseTransformationFunction to adjust the thermal response data stored in ResponseDataSet:

SmoothingRadius (1)

Increase data smoothing before analysis:

TemperatureDataSet (2)

A set of objects, each containing a melting datapoint with the temperature stored at TemperatureDataSet:

A set of objects, each containing a melting datapoint with the temperature stored at TemperatureDataSet using Field[] which is intended for nested fields:

TemperatureTransformationFunction (1)

Using TemperatureTransformationFunction to adjust the temperature data stored in TemperatureDataSet:

Template (2)

Explicitly specify Domain option, and pull remaining options from previous melting point analysis:

Use options from previous melting point analysis:

Upload (1)

Return the entire packet:

Wavelength (6)

Specify Automatic option for 3D melting/cooling data objects:

Specify a wavelength range (in Nanometers) for 3D melting/cooling data objects:

Specify a wavelength range (in Nanometers) for a 3D melting curve for thermalshift protocol:

Specify a wavelength range (in Nanometers) for a 3D protocol:

Specify a wavelength range (in Nanometers) for a 3D thermal shift dataset:

Specify one wavelength (in Nanometers) for 3D melting/cooling data objects:

Messages (30)

AllWavelengthsOutOfRange (1)

All of the specified wavelengths are not within the wavelength range of the acquired data:

DataSetDoesntExist (2)

Returns $Failed if the data set does not exist:

FitIssue (1)

If the temperature resolution in the melting curve is poor (few data points) and DataProcessing->Fit, this results in fit issue and a warning is thrown:

IncompatibleTransformation (1)

ThreeD to TwoD transformation can't be used for a 2D dataset, and it will be set to None:

InvalidDataSet (2)

Return Null if input does not contain any suitable data for MeltingPoint analysis:

Returns $Failed if the data set does not have an acceptable melting curve pattern with temperature as the x-axis:

InvalidResponseDataSet (2)

Returns $Failed if the ResponseDataSet is not a valid field name:

Returns $Failed if the ResponseDataSet is not a valid field name using Field[]:

InvalidTemperatureDataSet (2)

Returns $Failed if the TemperatureDataSet is not a valid field name:

Returns $Failed if the TemperatureDataSet is not a valid field name using Field[]:

InvalidTemperatureResponse (1)

The temperature and response dataset should be valid fields within the object set:

InvalidTransformationFunction (1)

Returns $Failed if the transformed data set does not have an acceptable melting curve pattern with temperature as the x-axis:

InvalidTransformedResponse (2)

After transformation of the response, the correct units of response should be preserved:

After transformation the correct units of response should be preserved:

InvalidTransformedTemperature (1)

After transformation of the temparature, the correct units of temperature should be preserved:

MeltingPointBadData (1)

Shape of the data curve is not as expected, which can lead to bad results:

MeltingPointOutOfDomain (1)

Melting point falls out of the input data domain:

NoDataInDomainRange (1)

Domain option excludes all data points:

NoMeltingCurveData (1)

If the data object does not contain melting curve data, an error is thrown:

NonMatchingTransformationFunction (1)

Returns $Failed if DataSetTransformationFunctions length does not match that of DataSet:

NoPacketsInInput (1)

Protocol does not contain any data packets:

ObjectDoesNotContain3DCurves (1)

Object does not contain 3D curves, currently only Object[Protocol, UVMelting] and Object[Data, MeltingCurve] have 3D melting curves:

ObjectDoesNotExist (1)

Returns $Failed if the object does not exist:

SomeWavelengthsOutOfRange (1)

Some of the specified wavelengths are not within the wavelength range of the acquired data:

UncertainMeltingOnset (1)

Possible issue in finding melting onset due to using NonlinearModelFit, Interpolation, or FindRoot. Most of the time due to the assumption that the curve has a sigmoid-like shape: