MWL Species Fit Analysis

This module inputs the time-synchronized 2DSA-IT–based ISSF simulations and performs spectral deconvolution. For each spectral interval the measured absorbance is separated by the analytes’ extinction-coefficient spectra into SSF-ISSF- datasets. The SSF-ISSF- outputs are solute-resolved, spectrum-separated datasets generated for every solute

Multi-Wavelength Species Fit Analysis Main Window

MWL Species Fit Process:

1. Load the experiment ISSF- file using a Load Run Data Dialog.

Loaded ISSF- Data

2. Load the extinction-coefficient spectra file as a csv. This file can be generated by measuring serial dilution spectra of analyte and fitting using Spectrum Fitter.

3. Click Species Fit Data and a simulation SSF-ISSF- dataset for every analyte extinction-coefficient spectra inputted will be generated and saved in the $HOME/ultrascan/imports folder.

Saved Deconvoluted Data

4. Click Save Data and the datasets and deconvolution quality report will be saved in the database.

Saved Deconvoluted Data and Report

MWL Species Fit Functions:

Load Experiment	Load the time-synchronized ISSF- simulations generated in MWL Pre-Fit Species Simulation module.
Run Details	Bring up a Run Details Dialog with a summary of data and run details.
Latest Data Editor	Select latest edit of all data displayed.
Database	Load or save data from the database.
Local Disk	Load or save data from the local disk.
View Data Report	View the data report file.
Save Data	Save the simulated data in $HOME/ultrascan/imports
Load Species Fits	Load the extinction-coefficient spectra files of 2 or more species from local file. Files will be saved in csv format from Spectrum Fitter
Species Fit Data	Generate and save SSF-ISSF- simulation files.
Species to Plot:	Plot one of the at least 2 species deconvoluted from the original dataset.
Previous	Navigate to the previous datasets.
Next	Navigate to the next datasets.
Run ID/ Edit ID:	The run and edit identification labels.
Avg Temperature:	Average temperature of experiment.
Solution name:	Name of the original solution.
Cell / Channel / Wavelength	Triple identifier.
Scans focus	Select a scan range.
Exclude Scan range	Exclude selected scan range.
Reset Scan range	Reset all excluded scans.
Root-Mean-Square Deviation:	The Root-Mean-Square Deviation of the deconvolution.
Plot3D	RMSD, residuals and fitting plots of the Deconvolution.
Reset	Reset window.
Help	Open the MWL Species Fit Analysis help documentation.
Close	Close window.

Data Report

Spectral Decomposition Residual Plot

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Assess the deconvolution RMSD and Residuals

Empty Spectral Decomposition Residual Plot

Spectral Decomposition Residual Plot

Empty Spectral Decomposition Residuals

Spectral Decomposition Residuals