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Spectrometric analysis

專利號(hào)
US10867779B2
公開日期
2020-12-15
申請(qǐng)人
Micromass UK Limited(GB Wilmslow)
發(fā)明人
Keith George Richardson; Steven Derek Pringle
IPC分類
H01J49/00; H01J49/04; H01J49/26
技術(shù)領(lǐng)域
spectra,sample,or,ion,may,more,ionisation,mass,analysis,intensity
地域: Wilmslow

摘要

A method of spectrometric analysis comprises obtaining one or more sample spectra for a sample. The one or more sample spectra are subjected to pre-processing and then multivariate and/or library based analysis so as to classify the sample. The pre-processing involves deisotoping the sample spectra.

說明書

FIG. 25 shows a method 2500 of using a classification library. In this example, the method comprises a step 2502 of obtaining a set of plural sample spectra. The method then comprises a step 2504 of calculating a probability or classification score for the set of plural sample spectra for each class of sample using metadata for the class entry in the classification library. This may comprise using a different set of class-specific background-subtracted sample spectra for each class so as to provide a probability or classification score for that class. The sample spectra are then classified at step 2506 and the classification is then output in step 2508.

Classification of a sample will now be described in more detail with reference to the classification library described above.

In this example, an unknown sample spectrum y is the median spectrum of a set of plural sample spectra. Taking the median spectrum y can protect against outlying data on a channel by channel basis.

The likelihood Ls for the input data given the library entry s is then given by:

L s = Pr ? ( y | μ , D ) = i = 1 N chan ?

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