Method and system for spectral data analysis
Characteristics of proteins, peptides, and/or peptoids can be determined via two-dimensional correlation spectroscopy and/or two-dimensional co-distribution spectroscopies. Spectral data of the proteins, peptides, and/or peptoids can be obtained with respect to an applied perturbation. two-dimensional co-distribution analysis can be applied to generate an asynchronous co-distribution plot for the proteins, peptides, and/or peptoids to define the population of proteins in solution. In the two-dimensional asynchronous plot, a cross peak can be identified as correlating with an auto peak in the two-dimensional correlation synchronous plot associated with aggregation of the proteins, peptides, and/or peptoids. The two-dimensional asynchronous cross peak can be used to determine an order of a distributed presence of spectral intensities with respect to the applied perturbation. For example, for two wavenumbers v 1 and v 2 , the value of the cross peak corresponding to the two wavenumbers can indicate a presence of spectral intensity at v 1 relative to the presence of spectral intensity at v 2 .
1. A system for processing data representing a characteristic of proteins, peptides, and/or peptoids, the system comprising:
a data acquisition module, including a quantum cascade laser microscope, configured to:
sequentially acquire spectral images of the proteins, peptides, and/or peptoids in a solution using the quantum cascade laser microscope without the use of exogenous probes or additives, the sequentially acquired spectral images capturing induced changes in spectral intensities as a function of an applied controlled perturbation;
identify and select, in at least one of the acquired spectral images, a region of interest with respect to the applied perturbation; and
select and analyze spectral data including data for side chains of amino acids in the proteins, peptides and/or peptoids in the solution for the region of interest in a plurality of the sequentially acquired spectral images, wherein analyzing the spectral data includes analyzing side chain modes of the proteins, peptides, and/or peptoids as internal probes; and
a correlation analysis module configured to:
apply two-dimensional co-distribution (2DCDS) analysis to generate an asynchronous co-distribution plot for the proteins, peptides, and/or peptoids; and
identify in the asynchronous co-distribution plot a cross peak associated with aggregation of the proteins, peptides, and/or peptoids.
2. The system of claim 1 , further comprising a visual model generator for generating one or more plots for display.
3. The system of claim 1 , further comprising a human interaction module comprising a human interface.
4. Non-transitory computer-readable medium comprising instructions which, when executed by one or more computers, cause the one or more computers to:
obtain sequentially acquired spectral images, taken using a quantum cascade laser microscope, of the proteins, peptides, and/or peptoids in a solution without the use of exogenous probes or additives, the sequentially acquired spectral images capturing induced changes in spectral intensities as a function of an applied controlled perturbation;
identify and select, in at least one of the acquired spectral images, a region of interest with respect to the applied perturbation;
select and analyze spectral data including data for side chains of amino acids in the proteins, peptides and/or peptoids in the solution for the region of interest in a plurality of the sequentially acquired spectral images, wherein analyzing the spectral data includes analyzing side chain modes of the proteins, peptides, and/or peptoids as internal probes;
apply two-dimensional co-distribution (2DCDS) analysis to generate an asynchronous co-distribution plot for the proteins, peptides, and/or peptoids;
identify in the asynchronous co-distribution plot a cross peak that correlates with an auto peak associated with aggregation of the proteins, peptides, and/or peptoids; and
use the cross peak to determine an order of a distributed presence of spectral intensities with respect to the applied perturbation.
5. The system of claim 1 , wherein the correction analysis module is further configured to use the cross peak to determine an order of a distributed presence of spectral intensities with respect to the applied perturbation.
6. The system of claim 1 , wherein the applied perturbation is a thermal, electrical potential, concentration, pressure, chemical, agitation, oxidation, or acoustic perturbation.
7. The system of claim 1 , wherein the applied controlled perturbation is change in temperature over a temperature range.
8. The system of claim 7 , wherein the data acquisition module is configured to sequentially acquire spectral images at regular temperature intervals.