Raman spectrum qualitative comparison processing method for different resolutions
A technology of Raman spectroscopy and processing methods, which is applied in the field of material qualitative, can solve the problems of large difference in spectral resolution, masking of peak positions, and poor versatility of instruments, so as to expand the scope of application, improve feasibility and accuracy, The effect of increasing identity or similarity
Active Publication Date: 2019-01-11
姚志湘 +1
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Problems solved by technology
Therefore, whether it is peak position comparison or peak shape comparison, the similarity will be destroyed and the peak position will be covered up due to the large difference in spectral resolution, making it impossible to complete the judgment
This is an important reason why standard spectral libraries cannot be successfully applied on portable devices; similarly, for user-built databases, it is difficult to exchange and accumulate smoothly on devices with different resolutions.
Therefore, due to the poor versatility of the spectral library, it directly leads to high cost of library construction and poor instrument versatility.
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Embodiment 1
[0066] A low-resolution Raman spectrometer is used to collect the spectrum of naphthalene, and the standard spectrum corresponding to the substance is found from the standard spectrum library. figure 1 It is the low-resolution spectrum measured by the low-resolution instrument of naphthalene (resolution 15cm -1 ), figure 2 It is the standard spectrum corresponding to naphthalene found in the standard spectrum library, that is, the high-resolution spectrum (resolution 3cm -1 ). The two spectra can be consistent in the main peak position, but the peak shape is very different, and the peaks in some places overlap with one peak (for example, 1150cm -1 nearby). at 400cm -1 ~3200cm -1 band, the calculated correlation coefficient is only 0.71, and the peak position matching rate is only less than 50% (10 / 21), which cannot be matched normally according to the usual qualitative algorithm.
[0067] Now by the Raman spectrum qualitative comparison processing method for different r...
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The invention provides a Raman spectrum qualitative comparison processing method for different resolutions, and relates to a substance qualitative method. The method comprises the following steps: firstly, defining a wave number calibration parameter and a peak broadening factor of a personality parameter for a low-resolution instrument, performing a convolution operation on the peak broadening factor and an original standard spectrum corresponding to a substance to be determined, generalizing the original standard spectrum to a low-resolution state, replacing the original standard spectrum with a generalized standard spectrum, and performing comparison with a measurement spectrum of the substance to be determined measured by the low-resolution instrument to complete the qualitative judgment. The method comprises: step A, determining the wave number calibration parameter and the peak broadening factor of the personality parameter; and step B, comparing the measurement spectrum of the substance to be determined with the generalized standard spectrum. By adoption of the Raman spectrum qualitative comparison processing method provided by the invention, the feasibility and accuracy ofthe qualitative comparison can be improved, the versatility of a spectrum library can be improved, the library construction is reduced, the versatility of the instrument is improved, the qualitative ability and the application range are significantly improved, and it especially plays a key role to improve the qualitative capability of portable and microminiature Raman spectrometers.
Description
technical field [0001] The invention relates to a material qualitative method, in particular to a Raman spectrum qualitative comparison processing method for different resolutions. Background technique [0002] Raman spectroscopy is an effective means of qualitative material, from high-resolution professional instruments to low-resolution portable equipment, is being widely used and popularized. Accurate, clear and detailed spectral library directly determines the capability of Raman spectrometer. At present, the sources of spectral libraries of commercial instruments mainly include two aspects, namely, the accumulation of the instruments themselves and the collection and arrangement of professional enterprises or institutions to form professional databases. From the perspective of spectrum universality and cost, professional databases undoubtedly have obvious advantages. Professional databases usually have higher resolution and better precision. It is generally believed th...
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CPCG01N21/65
Inventor 姚志湘粟晖韩莹江伟徐记各忻欣
Owner 姚志湘