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A novel approach by Heinonen et al[169] predicts molecular properties of the unknown metabolite from the mass spectrum using a support vector machine, then uses these predicted properties for matching against molecular structure databases such as KEGG (Kyoto Encyclopedia of Genes and Genomes) and PubChem (see Figure 4).
Peptides sequencing was made by visual inspection of mass spectrum using FlexAnalysis software.
The protein molecular weight profile was generated from the mass spectrum using MaxEnt (Waters).
When Cl- anions were present at physiological concentrations, an additional reaction product of HMPS, 1-chloromethylpyrene (ClMP), could be identified on the basis of its chromatographic properties and its mass spectrum, using the authentic standard for comparison.
6-dEB production was identified by its mass spectrum using electrospray ionization mass spectrometry (Bruker maXis UHR-TOF; capillary voltage, 4,000 V; mass range, 50 to 650 m/z; positive-ion mode).
At the center of each frame of the single-ion model is a random variable that represents ion intensity as the percentile rank of the observed peak in the mass spectrum using a number between 0 and 1, derived as described in Section 3.1.
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Shimadzu GCMS-QP1000EX instrument were used to record Mass spectra using an inlet type sample injection at 70 eV.
This paper describes the whole process from sample acquisition to final mass spectra using skimmed milk from cow, goat and ewe.
The reconstruction of mass spectra using ROI is effective in discriminating the ion peaks of the particle relative to those of the background.
The acquisition of the exact mass and tandem mass spectra using the ToF spectrometer was an important tool for identifying interesting synthetic by-products, such as the yellow compounds 2,6-dihydroxyanthraquinone, flavopurpurin and a hydroxyanthraquinone (possibly 2-hydroxyanthraquinone, based on [9]).
This validation is achieved by comparison of a candidate product molecule with any accompanying structure diagram using the package OSRA [32 35] for image interpretation and with any accompanying NMR and mass spectra, using the OSCAR3 data recognition functionality.
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