CN112730290B - Multi-optical path absorption spectrum spectrogram synthesis method - Google Patents
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- 238000002835 absorbance Methods 0.000 claims description 41
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- 235000013405 beer Nutrition 0.000 claims description 5
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Abstract
The invention relates to a multi-optical path absorption spectrum spectrogram synthesis method, which comprises the following contents: selecting an optical path group to be detected according to the performance of the multi-optical path absorption spectrum detection equipment; according to the selected optical path group, performing absorption spectrum detection by using multi-optical path absorption spectrum detection equipment, and performing unitization processing on the acquired absorption spectrum; and carrying out spectrum synthesis on the absorption spectra acquired based on different optical paths. The invention provides a complete solution for combining the absorption spectra of the same sample in different optical paths, and the synthesized spectrogram can simultaneously have absorption peaks with larger absorption coefficient difference, thereby improving the fidelity of the spectrum shape.
Description
Technical Field
The invention relates to a multi-optical path absorption spectrum spectrogram synthesis method, and relates to the technical field of spectrum detection.
Background
When absorbance (or absorption spectrum) detection is carried out, the detection result in a single optical path within the optimal absorbance detection range of the instrument is selected by comparing the absorbance values in a plurality of optical paths, and represents the property of the sample. For absorbance detection at a single wavelength, such a detection method can obtain the absorbance detection result with the best wavelength, but if absorbance (absorption spectrum) at multiple wavelengths is involved, such a method cannot guarantee that the absorbance detection at different wavelengths can be all detected optimally in the presence of a specific optical path. There is a need for qualitative analysis or chemometric detection of samples using absorption spectroscopy in the fields of medicine, food, dyes, the environment, etc. In such a demand, high-fidelity acquisition of the absorption spectrum shape is particularly important, and therefore, a method for synthesizing a multi-optical-path absorption spectrum is required, so that absorbance detection data at each wavelength in the same absorption spectrum comes from the optimal detection range of the instrument.
In the prior art, a design method of a variable optical path detection optical path or hardware is also provided, but a multi-optical path absorption spectrogram synthesis method is not involved. In addition, when the detection equipment detects the absorption spectrum, the interference in the aspects of over-range distortion, baseline drift, random error and the like exists, and when the absorption spectrum spectrogram is synthesized, various detection errors need to be overcome, so that the high fidelity performance of the synthesized spectrogram is ensured.
Disclosure of Invention
In view of the above problems, it is an object of the present invention to provide a method for synthesizing a multi-optical-path absorption spectrum capable of ensuring the fidelity of the spectral shape.
In order to achieve the purpose, the invention adopts the following technical scheme: a multi-optical path absorption spectrum spectrogram synthesis method comprises the following contents:
selecting an optical path group to be detected according to the performance of the multi-optical path absorption spectrum detection equipment;
according to the selected optical path group, performing absorption spectrum detection by using multi-optical path absorption spectrum detection equipment, and performing unitization processing on the acquired absorption spectrum;
and carrying out spectrum synthesis on the absorption spectra acquired based on different optical paths.
The method for synthesizing the spectrogram of the multi-optical path absorption spectrum further comprises the following steps of:
determining the optimal absorbance detection intervals (a, b) of the multi-optical path absorption spectrum detection device;
taking the ratio b/a of the upper limit and the lower limit of the optimal absorbance detection interval as span;
a plurality of optical paths A1 … An are selected between the maximum optical path and the minimum optical path which can be collected by the multi-optical path absorption spectrum detection device, and the adjacent optical path ratio Ai/Ai +1 is slightly smaller than the span b/a.
The multi-optical path absorption spectrum spectrogram synthesis method further comprises the following steps of:
adjusting the optical path to A1 … An, respectively carrying out absorption spectrum detection, collecting the absorption spectrum of each optical path A1 … An, and acquiring a series of optical path-absorption spectrograms;
rejecting optical paths of which the actually measured absorption spectra and the optimal absorbance detection interval are not overlapped completely;
the effective spectrum is divided by its optical path length for unitization.
The method for synthesizing the spectrogram of the multi-optical path absorption spectrum further performs unitization treatment according to the beer Lambert law, namely, the spectrum of the optimal absorbance detection interval is divided by the optical path to calculate the absorption spectrum of the unit optical path.
The multi-optical path absorption spectrum spectrogram synthesis method further comprises the following steps of performing spectrum synthesis on absorption spectra acquired based on different optical paths:
identifying the overlapped part between the optimal ranges of the different optical path spectrums according to the interval intersection;
carrying out weighted average on the overlapping parts of adjacent optical paths by taking the optical paths as weights, namely Ai and Ai +1, and obtaining a mean value as a final spectrum of the overlapping parts;
calculating an average value of the spectrum overlapping part of each optical path corrected after averaging by taking the final spectrum of the overlapping part as a reference;
if there is an extended portion of the maximum or minimum optical path, then adjustments are made with the non-overlapping portion of the maximum or minimum optical path.
The multi-optical path absorption spectrum spectrogram synthesis method further comprises the step of adjusting the non-overlapped part by the same amount of the correction value of the overlapped part for the maximum optical path and the minimum optical path; the correction parameter of the middle optical path non-overlapping part is the difference value of the correction parameters at two ends, so that the overlapping part and the non-overlapping part have better continuity in the complete spectrum.
Further, if the error of the overlapping part of the adjacent optical paths deviates from the constant error, linear fitting can be carried out on the numerical values before and after weighted averaging of the overlapping part, the numerical value before averaging is taken as an independent variable X, the numerical value after averaging is taken as a dependent variable Y, and the slope and the intercept are obtained through linear fitting and are used for correcting the non-overlapping part; the maximum optical path and the minimum optical path directly apply a linear function obtained by fitting to correct the non-overlapped part; and the intermediate optical path performs difference operation on the slope and the intercept of the overlapped part at the two ends to obtain a correction coefficient corresponding to each wavelength absorbance.
Due to the adoption of the technical scheme, the invention has the following advantages:
1. the invention provides a complete solution for combining the absorption spectra of the same sample in different optical paths, and the synthesized spectrogram can simultaneously have absorption peaks with larger absorption coefficient difference, thereby improving the fidelity of the spectrum shape;
2. the invention provides a criterion and a method for selecting an optical path according to the performance of equipment for instrument equipment capable of carrying out variable optical path absorption spectrum detection;
3. the invention expands the detection range compared with a single-optical-path absorption spectrum through the synthesis of multiple optical paths, and has obvious range expansion effect especially for equipment with small range but large adaptable optical path range under the single optical path;
4. when the spectrum synthesis is carried out, the invention has the effect of error correction on random errors, baseline drift and the like;
in conclusion, the invention provides support for the development and automatic application scheme of the automatic variable-range absorption spectrum detection equipment, and can be widely applied to sample spectrum detection.
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Various other advantages and benefits will become apparent to those of ordinary skill in the art upon reading the following detailed description of the preferred embodiments. The drawings are only for purposes of illustrating the preferred embodiments and are not to be construed as limiting the invention. Like reference numerals refer to like parts throughout the drawings. In the drawings:
FIG. 1 is a flow chart of a multi-optical path absorption spectrum synthesis method according to an embodiment of the present invention;
FIG. 2 is a schematic diagram of the splicing of absorption spectra of different optical paths according to an embodiment of the present invention;
FIG. 3 is the spectra before and after synthesis of the present invention, wherein (a) is the unitized spectra for each optical path before synthesis, and (b) is the spectra after synthesis.
Detailed Description
Exemplary embodiments of the present invention will be described in more detail below with reference to the accompanying drawings. While exemplary embodiments of the invention are shown in the drawings, it should be understood that the invention can be embodied in various forms and should not be limited to the embodiments set forth herein. Rather, these embodiments are provided so that this disclosure will be thorough and complete, and will fully convey the scope of the invention to those skilled in the art.
It is to be understood that the terminology used herein is for the purpose of describing particular example embodiments only, and is not intended to be limiting. As used herein, the singular forms "a", "an" and "the" may be intended to include the plural forms as well, unless the context clearly indicates otherwise. The terms "comprises," "comprising," "including," and "having" are inclusive and therefore specify the presence of stated features, steps, operations, elements, and/or components, but do not preclude the presence or addition of one or more other features, steps, operations, elements, components, and/or groups thereof. The method steps, processes, and operations described herein are not to be construed as necessarily requiring their performance in the particular order described or illustrated, unless specifically identified as an order of performance. It should also be understood that additional or alternative steps may be used.
For convenience of description, spatially relative terms, such as "inner", "outer", "lower", "upper", and the like, may be used herein to describe one element or feature's relationship to another element or feature as illustrated in the figures. Such spatially relative terms are intended to encompass different orientations of the device in use or operation in addition to the orientation depicted in the figures.
The invention provides a multi-optical path absorption spectrum spectrogram synthesis method, which comprises the steps of selecting an optical path group to be detected according to the performance of multi-optical path absorption spectrum detection equipment; according to the selected optical path group, performing absorption spectrum detection by using multi-optical path absorption spectrum detection equipment, and performing unitization processing on the acquired absorption spectrum; and carrying out spectrum synthesis on the absorption spectra acquired based on different optical paths. The invention provides a complete solution for combining the absorption spectra of the same sample in different optical paths, and the synthesized spectrogram can simultaneously have absorption peaks with larger absorption coefficient difference, thereby improving the fidelity of the spectrum shape.
The beer Lambert law is a basic rule for combining multiple optical path spectrums, each absorbance is in direct proportion to an optical path, and a synthetic method of the multiple optical path absorption spectrums needs to obtain a high-fidelity synthetic spectrogram by flow design and algorithm processing on the basis of the beer Lambert law.
As shown in fig. 1, the method for synthesizing a multi-optical-path absorption spectrum provided in the embodiment of the present invention includes the following steps:
s1, for the equipment capable of multi-optical path absorption spectrum detection, selecting the optical path group to be detected according to the performance of the equipment, which specifically comprises:
and S11, determining the optimal absorbance detection interval of the multi-path absorption spectrum detection device by consulting the explanation or actual tests.
Specifically, the optimal absorbance detection interval range is obtained or estimated according to the original light intensity, dynamic range, sensitivity, linear range and other parameters of the whole multi-optical path absorption spectrum detection device or main components thereof. The "obtaining" is that the entire specification of the spectrum detection device has direct record, and the "estimating" is to calculate the performance of the entire device by using parameters of the device, and the above processes are all the prior art, for example, the optimal detection interval can be estimated by 3 times of standard deviation, and the method is not limited to this example; or, a device with known absorption spectrum, such as a standard filter, can be used to test the multi-optical-path absorption spectrum detection device, so as to obtain an optimal absorbance detection interval applicable to all wavelengths, and the optimal absorbance detection lower limit is defined as a, the optimal absorbance detection upper limit is defined as b, and the optimal interval is defined as (a, b).
S12, taking the ratio b/a of the upper limit and the lower limit of the optimal absorbance detection interval as the span.
S13, selecting a plurality of optical paths A1 … An (from large to small) between the maximum optical path and the minimum optical path which can be collected by the multi-optical path absorption spectrum detection equipment, and enabling the ratio Ai/Ai +1 of the adjacent optical paths to be slightly smaller than the span b/a, so that the detection spectra of the two adjacent optical paths have An optimal detection interval which is partially overlapped, and specific values can be selected according to actual needs without limitation.
S2, collecting absorption spectra and conducting unitized processing, and specifically comprises the following steps:
and S21, adjusting the optical path to A1 … An, respectively carrying out absorption spectrum detection, collecting the absorption spectrum of each optical path A1 … An, and obtaining a series of optical path-absorption spectrograms.
And S22, rejecting the optical path (only appearing at the maximum end or the minimum end of the optical path group A1 … An) in which the actually measured absorption spectrum and the optimal absorbance detection interval are not overlapped completely.
And S23, dividing the effective spectrum (namely the spectrum measured in the optical path left after the elimination in the S22) by the optical path to perform unitization processing.
Specifically, the unitization processing is performed according to beer lambert's law, that is, the absorption spectrum of the unit optical path is calculated by dividing the spectrum of the optimal absorbance detection interval by the optical path thereof. After this step, the obtained spectrum is on the absorbance axis as shown in fig. 2, and the larger the optical length is, the smaller the value of the corresponding optimal absorbance detection interval after unitization is. Because the ratio of two adjacent optical paths is smaller than the span and the absorption spectrograms are continuous curves, the absorption spectrograms obtained by any two adjacent optical paths have 2-7 overlapping parts of the intersection of the optimal range, namely the intersection of the optimal detection intervals of the two adjacent optical paths, and the spectrums measured by the adjacent optical paths in the wavelength interval have higher reliability.
S3, in the unitization, the optical path is used as a denominator, and random errors, baseline drift and the like which are irrelevant to the optical path in equipment detection are all scaled, so that the larger the optical path is, the smaller the introduction of the type of errors is, and the specific process of carrying out spectrum synthesis based on the method comprises the following steps:
and S31, identifying 2-7 overlapping parts among the optimal ranges of the different optical path spectrums according to the interval intersection.
And S32, carrying out weighted average on the overlapped parts of the adjacent optical paths by taking the optical paths as Ai and Ai +1 as weights, and obtaining a mean value as a final spectrum of the overlapped part, wherein the overlapped part only comprises the intersection of the wavelengths corresponding to the sections of the two adjacent optical paths, and the final spectrum of the partial wavelengths is obtained by means of weighted average. Since the optical path is used as the weight for weighted average, the absorption spectrum detected in the large optical path has influence on the final spectrum of the overlapped part, so that the final spectrum is greatly influenced by the detection result of the large optical path.
S33, an average value is calculated by averaging the spectrum overlapping portions of the respective optical paths and correcting the averaged result, with the final spectrum of the overlapping portions as a reference.
For the maximum optical path and the minimum optical path, the non-overlapping part is adjusted by the same amount of the correction value of the overlapping part;
the correction parameter of the middle optical path non-overlapping part is the difference value of the correction parameters at two ends, so that the overlapping part and the non-overlapping part have better continuity in the complete spectrum. In the process, mean value correction of constant baseline drift occurring in detection of different optical distances is realized at the same time.
Further, if the error of the overlapping portion of the adjacent optical paths deviates from a constant error (the overlapping portion is a wavelength interval including absorbance values of a plurality of wavelengths, and if the deviation of the final spectrum and the spectrum of a certain optical path in the interval is substantially consistent, the error is a constant error, and if the deviation in the interval gradually increases or decreases from left to right, the error is a non-constant error), a linear fit may be performed on the values before and after the weighted average of the overlapping portion. The value before the averaging is used as independent variable X, the value after the averaging is used as dependent variable Y, and the slope and intercept are obtained through linear fitting and are used for correcting the non-overlapping part (the final spectrum of the overlapping part is obtained through weighted averaging, and the values of other parts are connected to the overlapping part through correction). The maximum optical path and the minimum optical path directly apply a linear function obtained by fitting to correct the non-overlapped part; and the intermediate optical path performs difference operation on the slope and the intercept of the overlapped part at the two ends to obtain a correction coefficient corresponding to each wavelength absorbance. The method can average the linear drift of the device detection baseline.
S34, if there are maximum optical path or minimum optical path extension parts (parts of absorbance less than the optimum range of the maximum optical path or greater than the optimum range of the minimum optical path, these parts are not in any optimum range of the optical path), namely maximum optical path extension range 2-1 and 2-6 minimum optical path extension range, then adjusting with the non-overlapping parts of the maximum or minimum optical path.
The application of the multi-optical path absorption spectrum synthesis method provided by the invention is explained in detail by the specific examples below.
The multi-optical-path absorption spectrum spectrogram synthesis method is applied to variable optical-path spectrum synthesis of absorption spectrum detection equipment, and a COD standard solution potassium hydrogen phthalate is adopted as a detection reagent in the embodiment.
According to step S1, a dynamic range test of light intensity is performed on the absorption spectrum detection apparatus, the optimal absorbance detection range at the minimum detection wavelength is (0.07, 0.82), and the optimal absorbance ranges of other wavelengths cover the interval, so that the optimal absorbance range of the apparatus is determined to be (0.07, 0.82), the span of the apparatus is calculated to be 11.7, and thus 10 can be selected as the ratio of two adjacent optical paths. Within the adjustable optical path range of the device, 3 optical path values a1, a2, A3 of 100mm, 10mm and 1mm, respectively, can be taken.
According to step S2, the absorption spectra at these 3 optical paths are detected, respectively.
For convenience of demonstration, 200nm to 300nm were recorded at intervals of 5mm as shown in table 1, and there were measured values in the optimum ranges of the absorption spectra for each optical path. The unit optical path (in m) spectrum obtained by dividing each spectrum by its optical path is shown in fig. 3, and the optimum detection range of each spectrum is indicated by hatching in table 1 in accordance with fig. 2.
TABLE 1 original spectra, unitized spectra and synthetic spectra for different optical paths
According to step S3, the spectrum at the optical path of 100mm is first combined with the spectrum at 10 mm.
The optimal absorbance ranges in which the two optical paths near 255nm overlap are weighted and averaged, and according to step S32, the final spectrum after synthesis in this region can be obtained with a 100mm optical path weight of 100 and a 10mm optical path weight of 10, and the absorbance after synthesis at 255nm is 6.28, i.e., (6.10 × 100+8.14 × 10)/11. According to step S33, the value obtained by unitizing the 100mm optical path length is adjusted up to 0.18, i.e., 6.28-6.10 is equal to 0.18, and the value obtained by unitizing the 10mm optical path length is adjusted down to 1.86, i.e., 6.28-8.14 is equal to-1.86. Combining the 10mm spectrum with the 1mm spectrum was also subjected to a weighted average of the 2-7 overlap region using step S32 to obtain final absorbances at 210, 215, 220nm of 87.70, 55.18 and 40.68, respectively. The final spectral overlap and the 1mm spectrum 188.32-87.70-100.62, 107.84-55.18-52.66, 71.83-40.68-31.15 difference are not constants, but rather are dependent on the absorbance size, with a tendency to decrease significantly in a single direction, thus finding that there may be a linear baseline error for this segment and therefore a linear fit according to the preferred method. The linear correction function for the overlap mean for the 10mm spectrum is Y-1.17X-3.28 and for the 1mm spectrum is Y-0.41X + 11.35.
The final spectrum can be obtained by adjusting the value of the spectrum with the maximum optical path of 100mm to 0.18(Y is X + 0.18); performing linear correction of Y being 0.41X +11.35 on the spectrum value with the minimum optical path of 1mm to obtain a final spectrum; for the spectrum with 10mm of the intermediate optical path, differential correction is needed, wherein one end of the differential correction is Y-X-1.86, and the other end of the differential correction is Y-1.17X-3.28 (the correction of the overlapping part of the 10mm optical path and the 100mm optical path is Y-X-1.86, and the correction of the overlapping part of the 10mm optical path and the 1mm optical path is Y-1.17X-3.28), for example, in a 10mm path length spectrum, absorbance in the range from 225nm to 250nm needs to be adjusted, then for an absorbance at 245nm, the adjusted slopes were 1.034 (1.17-1)/5+1, 5-fold points between the slopes 1 and 1.17 at both ends, and-2.144 (-3.28- (-1.86))/5+ (-1/86), 5-fold points between the intercepts-1.86 and-3.28, the spectra after synthesis were as in the last column of Table 1, and the unitized spectra before and after synthesis were as shown in FIG. 3.
Finally, it should be noted that the above embodiments are only used for illustrating the technical solutions of the present invention, and not for limiting the same; although the present invention has been described in detail with reference to the foregoing embodiments, it will be understood by those of ordinary skill in the art that: it is to be understood that modifications may be made to the above-described arrangements in the embodiments or equivalents may be substituted for some of the features of the embodiments without departing from the spirit or scope of the present invention.
Claims (6)
1. A multi-optical path absorption spectrum spectrogram synthesis method is characterized by comprising the following steps:
selecting an optical path group to be detected according to the performance of the multi-optical path absorption spectrum detection equipment;
according to the selected optical path group, performing absorption spectrum detection by using multi-optical path absorption spectrum detection equipment, and performing unitization processing on the acquired absorption spectrum;
the method comprises the following steps of performing spectrum synthesis on absorption spectra acquired based on different optical paths, wherein the process comprises the following steps:
identifying the overlapped part between the optimal ranges of the different optical path spectrums according to the interval intersection;
carrying out weighted average on the overlapping parts of adjacent optical paths by taking the optical paths as weights, namely Ai and Ai +1, and obtaining a mean value as a final spectrum of the overlapping parts;
calculating an average value of the spectrum overlapping part of each optical path corrected after averaging by taking the final spectrum of the overlapping part as a reference;
if there is an extended portion of the maximum or minimum optical path, then adjustments are made with the non-overlapping portion of the maximum or minimum optical path.
2. The method for synthesizing a multi-optical path absorption spectrum spectrogram according to claim 1, wherein selecting the optical path group to be tested according to the performance of the multi-optical path absorption spectrum detection device comprises:
determining the optimal absorbance detection intervals (a, b) of the multi-optical path absorption spectrum detection device;
taking the ratio b/a of the upper limit and the lower limit of the optimal absorbance detection interval as span;
a plurality of optical paths A1 … An are selected between the maximum optical path and the minimum optical path which can be collected by the multi-optical path absorption spectrum detection device, and the adjacent optical path ratio Ai/Ai +1 is slightly smaller than the span b/a.
3. The multi-optical path absorption spectrum synthesis method according to claim 2, wherein the unitizing the collected absorption spectrum comprises:
adjusting the optical path to A1 … An, respectively carrying out absorption spectrum detection, collecting the absorption spectrum of each optical path A1 … An, and acquiring a series of optical path-absorption spectrograms;
rejecting optical paths of which the actually measured absorption spectra and the optimal absorbance detection interval are not overlapped completely;
the effective spectrum is divided by its optical path length for unitization.
4. The method for synthesizing a multi-optical path absorption spectrogram according to claim 3, wherein the unitization is performed according to beer Lambert's law, i.e., the absorption spectrum of the unit optical path is calculated by dividing the spectrum of the optimal absorbance detection interval by the optical path thereof.
5. The multi-optical path absorption spectrum synthesis method according to claim 1, wherein for the maximum optical path and the minimum optical path, the non-overlapping portion is adjusted by the same amount of the correction value of the overlapping portion; the correction parameter of the middle optical path non-overlapping part is the difference value of the correction parameters at two ends, so that the overlapping part and the non-overlapping part have better continuity in the complete spectrum.
6. The multi-optical path absorption spectrum synthesis method according to claim 1, wherein if the error of the overlapping portion of the adjacent optical paths deviates from a constant error, linear fitting is performed on the values before and after weighted averaging of the overlapping portion, and the value before averaging is taken as an independent variable X and the value after averaging is taken as a dependent variable Y, and a slope and an intercept are obtained by linear fitting for correction of the non-overlapping portion; the maximum optical path and the minimum optical path directly apply a linear function obtained by fitting to correct the non-overlapped part; and the intermediate optical path performs difference operation on the slope and the intercept of the overlapped part at the two ends to obtain a correction coefficient corresponding to each wavelength absorbance.
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| CN205719927U (en) * | 2016-04-11 | 2016-11-23 | 张玉武 | Multichannel many light paths integrated form flow cell group |
| CN107328724B (en) * | 2017-07-06 | 2019-08-13 | 中国计量科学研究院 | A kind of high accuracy nucleic acid concentration measuring method based on absorbance |
| CN112098365B (en) * | 2020-10-20 | 2022-12-20 | 南京科远智慧科技集团股份有限公司 | Multi-spectral line gas absorption spectrum line type fitting measurement method based on orthogonal decomposition |
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