Method and system for spectral data analysis

1. A method for processing data representing a characteristic of proteins, peptides, and/or peptoids, the method comprising:

applying a controlled perturbation to the proteins, peptides, and/or peptoids in a solution;

sequentially acquiring spectral images of the proteins, peptides, and/or peptoids in the solution using a 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 the applied perturbation;

identifying and selecting, in at least one of the acquired spectral images, a region of interest with respect to the applied perturbation;

selecting and analyzing 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;

applying two-dimensional co-distribution (2DCDS) analysis to generate an asynchronous co-distribution plot for the proteins, peptides, and/or peptoids; and

identifying in the asynchronous co-distribution plot at least one cross peak associated with aggregation of the proteins, peptides, and/or peptoids.

2. The method of claim 1 , comprising using the at least one cross peak to determine an order of a distributed presence of spectral intensity changes with respect to the applied perturbation.

3. The method of claim 2 , wherein using the at least one cross peak comprises:

determining, for two wavenumbers v 1 and v 2 , whether the at least one cross peak corresponding to the two wavenumbers has a positive value; and

when the at least one cross peak has a positive value, determining that a presence of spectral intensity at v 1 is distributed within an interval of the applied perturbation that is lower than an interval within which a presence of spectral intensity at v 2 is distributed.

4. The method of claim 2 , wherein using the at least one cross peak comprises:

determining, for two wavenumbers v 1 and v 2 , whether the at least one cross peak corresponding to the two wavenumbers has a negative value; and

when the at least one cross peak has a negative value, determining that a presence of spectral intensity at v 2 is distributed within an interval of the applied perturbation that is lower than an interval within which a presence of spectral intensity at v 1 is distributed.

5. The method of claim 1 , wherein the proteins, peptides, and/or peptoids are in a water (H 2 O) solution.

6. The method of claim 1 , wherein an asynchronous co-distribution intensity in the asynchronous co-distribution plot is represented as a difference in distributions of two spectral signals.

7. The method of claim 1 , further comprising:

applying the two-dimensional co-distribution (2DCDS) analysis to generate a synchronous co-distribution plot for the proteins, peptides, and/or peptoids;

identifying, in the synchronous co-distribution plot, synchronous co-distribution peaks associated with aggregation of the proteins, peptides, and/or peptoids; and

using the synchronous co-distribution peaks to determine a degree of overlap of distribution patterns for spectral intensities with respect to the applied perturbation.

8. The method of claim 7 , wherein using the synchronous co-distribution peaks comprises:

determining, for two wavenumbers v1 and v2, whether the synchronous co-distribution peaks corresponding to the two wavenumbers are within a range.

9. The method of claim 1 , further comprising:

applying two-dimensional correlation (2DCOS) analysis to generate a synchronous correlation plot and an asynchronous correlation plot for the proteins, peptides, and/or peptoids;

identifying in the synchronous correlation plot positive cross peaks that correlate with auto peaks associated with aggregation of the proteins, peptides, and/or peptoids; and

using identified peak intensities of the spectral data to determine an amount of aggregation of the proteins, peptides, and/or peptoids.

10. The method of claim 9 , further comprising comparing the amount of aggregation of the proteins, peptides, and/or peptoids to an order of a distributed presence of spectral intensities with respect to the applied perturbation.

11. The method of claim 9 , further comprising determining the presence and/or extent of deamination of amino acid side chains in the proteins, peptides, and/or peptoids.

12. The method of claim 9 , further comprising determining the stability of domains in the proteins, peptides, and/or peptoids.

13. 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; and

identify in the asynchronous co-distribution plot at least one cross peak associated with aggregation of the proteins, peptides, and/or peptoids.

14. The method of claim 1 , wherein the applied perturbation is a thermal, electrical potential, concentration, pressure, chemical, agitation, oxidation, or acoustic perturbation.

15. The method of claim 1 , wherein the applied controlled perturbation is change in temperature over a temperature range.

16. The method of claim 15 , wherein sequentially acquiring spectral images comprises acquiring spectral images at regular temperature intervals.