CN102601059B - Method for classifying particle aerosol collected by SPAMS (Single Particle Aerosol Mass Spectrometer) - Google Patents
Method for classifying particle aerosol collected by SPAMS (Single Particle Aerosol Mass Spectrometer) Download PDFInfo
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- CN102601059B CN102601059B CN201210049492.4A CN201210049492A CN102601059B CN 102601059 B CN102601059 B CN 102601059B CN 201210049492 A CN201210049492 A CN 201210049492A CN 102601059 B CN102601059 B CN 102601059B
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Abstract
The invention discloses a method for classifying particle aerosol collected by a single particle aerosol mass spectrometer (SPAMS). The method comprises the following steps: firstly setting a class array InWM, wherein a specific line in each class determined by M/Z has a specific valve; numbering every particle class; firstly comparing a collected particle with the particles in the numbered classes; if the collected particle and the particles in the numbered classes do not meet the logic 'and' relation, skipping over the step and conducting the next class judgment; otherwise, if the collected particle belongs to one of particles in the numbered classes, numbering the collected particle; and classifying residual particles, which do not belong to the preset particle classes, for the second time by using a particle similarity computing method. According to the method, the first classification is conducted with a clear target to eliminate the ambiguous state of particles and improve the classification accuracy.
Description
Technical field
The present invention relates to a kind of sorting technique of the aerosol particle collecting for SPAMS.
Background technology
Aerosol is solid or the common heterogeneous system forming of liquid being suspended in gas.Aerosol is due to its tremendous influence to local, region and global environment, and more and more by people, paid attention to.SPAMS can identify size and the chemical composition of particle as a kind of novel aerosol analytical technology from the aspect of individual particle, have high time and spatial resolution.SPAMS has huge data volume, and this is a sizable challenge for follow-up analysis and processing.SPAMS adopts the YAADA software kit based on MATLAB to carry out data analysis, has mainly comprised data importing, the supervisor of searching, classify, map in YAADA, and user can oneself modification or write function and expand its application.Aerocolloidal classification has great importance for research aerosol.In YAADA software, have the ART-2a(adaptive neural networks algorithm carrying) particle sorting technique.ART-2a sorting algorithm will be carried out the calculating of dot product between two between particle, if end value is greater than the threshold value of setting, two particles are classified as to a class, otherwise, if be less than the threshold values of setting, do not belong to a class.But crucial is the concrete classifications of our uncertain each class, needs us according to the mass spectrogram of each class, its classification of artificial differentiation.If data volume is very large, through after ART-2a classification, may there are hundreds and thousands of kinds, next can need us to remove to differentiate its specific category in a large amount of work, be a kind of coarse, sorting technique of thering is no purpose.
Summary of the invention
The sorting technique that the object of this invention is to provide a kind of aerosol particle collecting for SPAMS.
The technical solution used in the present invention is:
A kind of sorting technique of the aerosol particle collecting for SPAMS, comprise the following steps: first set classification matrix InWM, the particular row of the class of being determined by M/Z at each has specific value, each particle type is numbered, first the particle collecting compares with above-mentioned classification particle, if do not meet logic " and " relation, skip, carry out classification judgement next time, otherwise, particle belongs to a kind of in classification particle, be numbered, the remainder particulate that does not belong to predefined classification particle utilizes the computational methods of particle similarity to carry out secondary classification.
Preset classification particle vector.
The Information in Mass Spectra matrix unit of particle will be collected, every a line respectively with classification matrix multiple, obtain similarity and the most similar classification number, if particle similarity is greater than set threshold value and keeps logic " and " relation, finally must have such other all particles simultaneously.
Program is carried out n circulation, guarantees that the remaining particle that carries out secondary classification does not belong to any one of given classification.
By carrying out the calculating of similarity through sorted remainder particulate once, if similarity is greater than set threshold value, be classified as a class, then judge its classification.
The invention has the beneficial effects as follows:
This sorting technique is classified targetedly for the first time, gets rid of the state of particle " equivocal ", improves the degree of accuracy of classification; When judgement classification, with logical data, set up " and " property, accurately position particles kind; Program has generality, adapts to various types of particles, if the classification kind of the first round is more, just fewer through the remaining particle of classifying for the first time so, follow-up judgement is just simpler.
The specific embodiment
Below in conjunction with embodiment, the present invention is described further:
The mass spectral database that following table 1 is corresponding particulate:
operation principle of the present invention is:
Classification matrix size is that classification is counted n*MaxMZ, particular column (M/Z determines by mass-to-charge ratio) in each definite class has specific value, when particle peak information vector and such vectorial product are not 0, can determine that such particle may belong to such, further judgement need to determine whether this particle contains all mass-to-charge ratio M/Z that class vector comprises, and must guarantee to occupy maximum (the most similar) in the product of all class vectors, after having classified for the first time, utilize particle similarity based method, classify for the second time.
embodiment 1:
Weight matrix InWM(n*500) every a line represents a class, each row represents different mass-to-charge ratio (m/z), and front 250 classify anion information as, and rear 250 classify cation information as, on the position of the corresponding mass-to-charge ratio of each class, there is numerical value, and must guarantee that the mould length of every a line is 1.Such as for rich sodium potassium (NaK) particle, meet m/z=23 and m/z=39.Suppose that we set rich NaK particle in the first row of InWM, at the 1*(250+23 of InWM) there is a numerical value A position, at 1*(250+39) position have a numerical value B, and A, B meets.In experiment, we set A=0.7071, B=0.7071.For organic carbon, need meet m/z=27 and m/z=43 andnot m/z=70, that is to say must (250+27) of certain a line and (250+43) position have numerical value, must be without numerical value in (250+70) position, in experiment we still to set its two value be all 0.7071.
Described " and " relation, a kind of particle may determine by organizing mass-to-charge ratio jointly, as met the mass-to-charge ratio of every group, just thinks that it belongs to the particle of certain type.Rich sodium potassium (NaK) particle for example, must meet m/z=23 and m/z=39, in program, must meet so (250+23) of certain a line of InWM and (250+39) position have numerical value, as only have a position to have numerical value, we are not just classified as rich NaK particle.For another example contain molybdenum (Mo) particle, and m/z=98, or m/z=96, eligible m/z=95, we are just classified as containing molybdenum particle.The meaning is that we just think to contain molybdenum particle as long as (250+95) and (250+96) there is value at least one place and (250+98) has value.
The described particle collecting first with mass spectral database in class of particles compare, it is the negative ions peak area matrix that first obtains wanted analysing particulates, then by every provisional capital unitization of matrix, the every row of this matrix is carried out to dot product calculating with the transposition of weight matrix respectively, get the maximum in gained matrix after multiplying each other, if this maximum is less than the threshold value of setting or does not meet " and " relation, automatically carry out follow-up judgement.If this threshold value setting is higher, illustrate that the similarity of particle is higher.Suppose that we require particle similarity high, we can set threshold values is 0.8 or 0.9, and in experiment, we are set as 0.7 and can meet the demands.This threshold values is not fixed, and can, according to requirement of experiment, specifically adjust.
The concept of described similarity is the peak area vector that first we obtain particle, then the vector of particle is between two carried out to the calculating of similarity, if result of calculation is greater than the threshold values of setting, we think that this two particle belongs to same class.The setting of threshold values, is determined by experiment.
Described similarity is calculated, and supposes that the area vector of two particles is respectively;
Particle carries out similarity calculating between two, and result of calculation is greater than the threshold values that we set, and we are just classified as a class, otherwise, being less than the threshold values of setting, two particles just will not belong to a class.The set basis of threshold values specifically needs oneself to set, and in experiment, we set threshold values is 0.7.
Above-described embodiment is preferably embodiment of the present invention; but embodiments of the present invention are not restricted to the described embodiments; other any do not deviate from change, the modification done under Spirit Essence of the present invention and principle, substitutes, combination, simplify; all should be equivalent substitute mode, within being included in protection scope of the present invention.
Claims (1)
1. the sorting technique of the aerosol particle collecting for SPAMS, it is characterized in that: comprise the following steps: first set classification matrix InWM, the every a line of weight matrix InWM represents a class, each row represents different mass-to-charge ratioes, each definite class and by mass-to-charge ratio M/Z, determined specificly show specific value, each particle type is numbered, first the particle collecting compares with above-mentioned classification particle, if do not meet logic " and " relation, skip, carry out secondary classification judgement, otherwise, particle belongs to a kind of in classification particle, be numbered, the remainder particulate that does not belong to predefined classification particle utilizes the computational methods of particle similarity to carry out secondary classification, preset classification particle vector, the Information in Mass Spectra matrix unit of particle will be collected, every a line respectively with classification matrix multiple, obtain similarity and the most similar classification number, if particle similarity is greater than set threshold value and keeps logic " and " relation, finally must have such other all particles simultaneously, program is carried out n circulation since a subseries, guarantees that the remaining particle that carries out secondary classification does not belong to any one of given classification, by carrying out the calculating of similarity through sorted remainder particulate once, if similarity is greater than set threshold value, be classified as a class, then judge its classification.
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