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Spectrometric analysis

專利號
US10867779B2
公開日期
2020-12-15
申請人
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

Then, a background subtraction process is performed, for example as discussed above. In this embodiment, a cubic spline with k knots is then constructed such that p % of the data between each pair of knots lies below the curve. This curve is then subtracted from the data. In one example, k is 32. In one example, p is 5. A constant value corresponding to the q % quantile of the intensity subtracted data is then subtracted from each intensity. Positive and negative values are retained. In one example, q is 45. Then, a normalisation process is performed, for example as discussed above. In this embodiment, the data are normalised to have mean yi. In one example, yi=1.

An entry in the library then consists of metadata in the form of a median spectrum value μi and a deviation value Di for each of the Nchan points in the spectrum.

The likelihood for the i'th channel is given by:

Pr ? ( y i | μ i , D i ) = 1 D i ? C C - 1 / 2 ?

權(quán)利要求

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