OPTIMIZED SPECTRAL MATCHING AND DISPLAY

摘要

Systems, methods, and apparatuses are provided for identifying an optimal spectral match and potentially display the compared spectra. A sample spectrum of a sample substance can be compared to reference spectra to identify matches, thereby determining possibilities for what the sample substance is. Correction parameter(s) may be used for the sample spectrum and/or the reference spectrum. Initial value(s) for the correction parameter(s) can be applied to the sample spectrum and/or a reference spectrum, and a similarity score can be determined. The value(s) for the correction parameter(s) can be updated and iteratively improved to provide an optimal similarity score that satisfies a convergence criterion. Data about the reference substances having optimal similarity scores that are above a threshold can be output to a user, e.g., the reference spectra can overlay the sample spectrum. A user can then make a final determination of which reference substance corresponds to the sample substance.

主权项

1. A method for identifying a reference substance that matches a sample substance by comparing spectra, the method comprising performing, by a computer system:
receiving a sample spectrum of the sample substance, the sample spectrum having an intensity value for each of a plurality of discriminating values of a discriminating property; for each of a plurality of reference substances:
retrieving, from a database, a reference spectrum for the respective reference substance, the reference spectrum having intensity values for the plurality of discriminating values of the discriminating property;initially selecting one or more correction values for one or more correction parameters;for each of a plurality of iterations:
applying the one or more correction values for the one or more correction parameters to at least one of the sample spectrum and the reference spectrum;computing a similarity score between the sample spectrum and the reference spectrum resulting from application of the one or more correction values;determining whether the similarity score satisfies one or more convergence criteria;when the similarity score satisfies the one or more convergence criteria, identifying the similarity score as an optimized similarity score corresponding to one or more optimized values of the one or more correction parameters;when the similarity score does not satisfy the one or more convergence criteria, updating the one or more correction values for use in performing another iteration;comparing the optimized similarity score to a threshold to determine whether the reference substance is a potential match for the sample substance; and outputting data about one or more of the plurality of reference substances that have optimized similarity scores that are above the threshold.