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But what about the other end of the training spectrum?
The cosine product between the challenge spectrum and the corresponding training spectrum of the same compound was only 0.76 on average; for one challenge it was below 0.01.
Out of 312 MS/MS spectra in the training set, 276 challenge spectra (88.4%) yielded hits in the MS/MS libraries with dot product scores ranging from very low similarity matches of 183 (for the training spectrum 109) up to optimal dot product scores of 999 (for the training spectrum 029).
On the opposite end of the training spectrum, the German team-sponsored by Mercedes-Benz and captained by Oliver Winter, an esteemed amateur polo player-practice for months on a customized Humvee raised to an elephant's height.
For example, the cosine similarity between the spectrum for Challenge 202 (Pendimethalin) and the training spectrum was only 0.137, but it was still "correctly identified" as it was the only candidate with this precursor mass.
Class N appears at a few miniscule spots and O overwhelms the wash area where both the ANN and MED classifiers predicted N. As seen from Figure 2, which displays the mean training spectrum for each spectral type, the Q, R, S, and T classes have very fine distinctions among themselves.
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For the positive ion mode spectra, 3868 training spectra from GNPS were used.
Results: A total of 144 training spectra were used to build the partial least-squares calibration model.
The method was trained using the CASMI training spectra, along with additional merged spectra from GNPS [32] and MassBank [33].
The averages of the training spectra (solid lines) are overlain with the averages of the predicted classes (dashed lines).
To assess the generalization of their method, the classifiers were retrained on the same training set, plus CASMI training spectra, but with these top scoring candidates removed.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com