Methods and systems for raman spectra-based identification of chemical compounds

A method of generating a library of simulated Raman spectra in silico, the method comprising:

• (a) generating simulated Raman spectra of a plurality of known chemical compounds in silico via quantum-mechanical computation;
• (b) converting each simulated Raman spectrum of the simulated Raman spectra into a simulated Raman barcode, thereby generating a plurality of simulated Raman barcodes;
• and
• (c) generating the library of simulated Raman spectra in silico, wherein the library comprises the simulated Raman spectra and the plurality of simulated Raman barcodes, and excludes experimentally measured Raman spectra of the plurality of known chemical compounds.

A system, comprising:

• (A) a non-transitory memory storing instructions;
• and
• (B) 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) generating simulated Raman spectra of a plurality of known chemical compounds in silico via quantum-mechanical computation;
• (b) converting each simulated Raman spectrum of the simulated Raman spectra into a simulated Raman barcode, thereby generating a plurality of simulated Raman barcodes;
• (c) generating a library of simulated Raman spectra in silico, wherein the library comprises the simulated Raman spectra and the plurality of simulated Raman barcodes, and excludes experimentally measured Raman spectra of the plurality of known chemical compounds.