Methods and systems for Raman spectra-based identification of chemical compounds
A method and System for identifying chemical compounds based on Raman spectroscopic measurements and in-silico simulated Raman spectra are disclosed. In various embodiments, Raman barcodes of an unknown chemical compound may be generated from Raman spectra obtained by performing Raman spectroscopic measurements on the unknown chemical compound. The Raman barcodes may then be compared with a library of reference in-silico simulated Raman barcodes of known chemical compounds and the identity of the unknown chemical compound may be determined based on the comparison.
1 . A method, comprising:
(a) receiving, by one or more computer processors, a Raman spectrum of an unknown chemical compound extracted from an experimental Raman spectroscopic measurement of the unknown chemical compound and a library of simulated Raman spectra, wherein each simulated Raman spectrum of the library of simulated Raman spectra is generated in silico via quantum-mechanical computation of a known chemical compound;
(b) comparing the Raman spectrum to the each simulated Raman spectrum until a match is found; and
(c) identifying the unknown chemical compound based on the match.
2 . The method of claim 1 , wherein the library of simulated Raman spectra excludes experimentally obtained Raman spectra of chemical compounds.
3 . The method of claim 1 , wherein the comparing further comprises generating:
(i) a Raman barcode corresponding to peaks of the Raman spectrum, wherein the Raman barcode is based at least in part on intensity levels of the peaks of the Raman spectrum; and
(ii) a library of simulated Raman barcodes, wherein each simulated Raman barcode of the library of simulated Raman barcodes corresponds to peaks of the each simulated Raman spectrum, and wherein the each simulated Raman barcode is based at least in part on intensity levels of the peaks of the each simulated Raman spectrum.
4 . The method of claim 3 , wherein the comparing includes comparing the Raman barcode to the each simulated Raman barcode of the library of simulated Raman barcodes.
5 . The method of claim 4 , wherein the identifying includes determining that the unknown chemical compound matches the known chemical compound from which the each simulated Raman spectrum is computed when a barcode overlap level between the Raman barcode and the each simulated Raman barcode exceeds a barcode overlap threshold.
6 . The method of claim 5 , wherein the barcode overlap level indicates a number of bars that are located at a first wavenumber location of the Raman barcode and at a second wavenumber location of the each simulated Raman barcode, the first wavenumber location and the second wavenumber location being at least substantially equal to each other.
7 . The method of claim 3 , wherein the generating includes:
(i) including a bar in the Raman barcode corresponding to each peak of the peaks, when an intensity level of the each peak exceeds a peak intensity threshold; and
(ii) generating the Raman barcode based at least in part on wavenumber locations of the peaks of the Raman spectrum.
8 . The method of claim 7 , wherein the peak intensity threshold is an average of intensity levels of the peaks.
9 . The method of claim 1 , wherein the comparing includes applying a scaling algorithm to the Raman spectrum and/or the each simulated Raman spectrum to correct a wavenumber offset between the Raman spectrum and/or the each simulated Raman spectrum.
10 . The method of claim 1 , wherein the quantum-mechanical computation is based on density-functional theory (DFT).
11 . A system, comprising:
a non-transitory memory storing instructions; and
one or more hardware processors coupled to the non-transitory memory and configured to read the instructions from the non-transitory memory to cause the system to perform operations comprising:
(a) receiving, by the one or more hardware processors, a Raman spectrum of an unknown chemical compound extracted from an experimental Raman spectroscopic measurement of the unknown chemical compound and a library of simulated Raman spectra, wherein each simulated Raman spectrum of the library of simulated Raman spectra is generated in silico via quantum-mechanical computation of a known chemical compound;
(b) comparing the Raman spectrum to the each simulated Raman spectrum until a match is found; and
(c) identifying the unknown chemical compound based on the match.
12 . The system of claim 11 , wherein the library of simulated Raman spectra excludes experimentally obtained Raman spectra of chemical compounds.
13 . The system of claim 11 , wherein the comparing further comprises generating:
(i) a Raman barcode corresponding to peaks of the Raman spectrum, wherein the Raman barcode is based at least in part on intensity levels of the peaks of the Raman spectrum; and
(ii) a library of simulated Raman barcodes, wherein each simulated Raman barcode of the library of simulated Raman barcodes corresponds to peaks of the each simulated Raman spectrum, and wherein the each simulated Raman barcode is based at least in part on intensity levels of the peaks of the each simulated Raman spectrum.
14 . The system of claim 13 , wherein the comparing includes comparing the generated Raman barcode to the each simulated Raman barcode of the library of simulated Raman barcodes.
15 . The system of claim 14 , wherein the identifying includes determining that the unknown chemical compound matches the known chemical compound from which the each simulated Raman spectrum is computed when a barcode overlap level between the Raman barcode and the each simulated Raman barcode exceeds a barcode overlap threshold.
16 . The system of claim 15 , wherein the barcode overlap level indicates a number of bars that are located at a first wavenumber location of the Raman barcode and at a second wavenumber location of the each simulated Raman barcode, the first wavenumber location and the second wavenumber location being at least substantially equal to each other.
17 . The system of claim 13 , wherein the generating includes:
(i) including a bar in the Raman barcode corresponding to each peak of the peaks, when an intensity level of the each peak exceeds a peak intensity threshold; and
(ii) generating the Raman barcode based at least in part on wavenumber locations of the peaks of the Raman spectrum.
18 . The system of claim 17 , wherein the peak intensity threshold is an average of intensity levels of the peaks.
19 . The system of claim 11 , wherein the comparing includes applying a scaling algorithm to the Raman spectrum and/or the each simulated Raman spectrum to correct a wavenumber offset between the Raman spectrum and/or the each simulated Raman spectrum.
20 . The system of claim 11 , wherein the quantum-mechanical computation is based on density-functional theory (DFT).
21 . A non-transitory computer-readable medium (CRM) having stored thereon computer-readable instructions executable to cause performance of operations, the operations comprising:
(a) receiving, by one or more computer processors, a Raman spectrum of an unknown chemical compound extracted from an experimental Raman spectroscopic measurement of the unknown chemical compound and a library of simulated Raman spectra, wherein each simulated Raman spectrum of the library of simulated Raman spectra is generated in silico via quantum-mechanical computation of a known chemical compound;
(b) comparing the Raman spectrum to the each simulated Raman spectrum until a match is found; and
(c) identifying the unknown chemical compound based on the match.