Deformulation techniques for deducing the composition of a material from a spectrogram

A computer-program product tangibly embodied in a non-transitory machine-readable storage medium, including instructions configured to cause one or more data processors to perform actions including:

• obtaining an initial set of spectra for a plurality of samples comprising pure samples and composite samples;
• constructing a basis set of spectra for a plurality of pure samples based on the initial set of spectra, wherein the constructing the basis set of spectra comprises:
• (i) selecting a spectrum from the initial set of spectra;
• (ii) attempting to decompose, using a decomposition algorithm or model, the selected spectrum based on spectrum within the basis set of spectra,
• (iii) when the selected spectrum is unable to be decomposed, adding the selected spectrum to the basis set of spectra;
• and
• (iv) in response to adding the selected spectrum to the basis set of spectra, performing an exclusion search of the basis set of spectra that includes iteratively removing each spectrum from the basis set of spectra, attempting to decompose, using the decomposition algorithm or model, each removed spectrum based on spectrum remaining within the basis set of spectra, and when a removed spectrum is unable to be decomposed, identifying the removed spectrum as a pure sample and adding the spectrum back into the basis set of spectra,
• wherein steps (i)-(v) are performed iteratively until all spectrum from the initial set of spectra are processed;
• and
• providing the basis set of spectra.

A system comprising:

• one or more data processors;
• and
• a non-transitory computer readable storage medium containing instructions which, when executed on the one or more data processors, cause the one or more data processors to perform actions including:
• obtaining an initial set of spectra for a plurality of samples comprising pure samples and composite samples;
• constructing a basis set of spectra for a plurality of pure samples based on the initial set of spectra, wherein the constructing the basis set of spectra comprises:
• (i) selecting a spectrum from the initial set of spectra;
• (ii) attempting to decompose, using a decomposition algorithm or model, the selected spectrum based on spectrum within the basis set of spectra,
• (iii) when the selected spectrum is unable to be decomposed, adding the selected spectrum to the basis set of spectra;
• and
• (iv) in response to adding the selected spectrum to the basis set of spectra, performing an exclusion search of the basis set of spectra that includes iteratively removing each spectrum from the basis set of spectra, attempting to decompose, using the decomposition algorithm or model, each removed spectrum based on spectrum remaining within the basis set of spectra, and when a removed spectrum is unable to be decomposed, identifying the removed spectrum as a pure sample and adding the spectrum back into the basis set of spectra,
• wherein steps (i)-(v) are performed iteratively until all spectrum from the initial set of spectra are processed;
• and
• providing the basis set of spectra.