Author: Marcus Ludwig; Louis-Félix Nothias; Kai Dührkop; Irina Koester; Markus Fleischauer; Martin A. Hoffmann; Daniel Petras; Fernando Vargas; Mustafa Morsy; Lihini Aluwihare; Pieter C. Dorrestein; Sebastian Böcker
Title: ZODIAC: database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules Document date: 2019_11_16
ID: 03uonbrv_51
Snippet: MassHunter Forensics/Toxicology PCDL library (Agilent Technologies, Inc.) 10 . We compute a similarity score assuming peaks as Gaussians, with the centroided peaks' m/z as the mean and the standard deviation being the maximum of a relative mass error of 20 ppm and an absolute mass error of 0.005 m/z. Precursor ion masses are permitted to dier by 10 ppm or 0.0025 m/z at maximum. Only library hits with a similarity score of 0.7 or higher and with a.....
Document: MassHunter Forensics/Toxicology PCDL library (Agilent Technologies, Inc.) 10 . We compute a similarity score assuming peaks as Gaussians, with the centroided peaks' m/z as the mean and the standard deviation being the maximum of a relative mass error of 20 ppm and an absolute mass error of 0.005 m/z. Precursor ion masses are permitted to dier by 10 ppm or 0.0025 m/z at maximum. Only library hits with a similarity score of 0.7 or higher and with at least 6 shared peaks are considered as being valid. We compute the score as the mean of the cosine score of the sample spectrum and the cosine score of the mirrored spectrum; to mirror a spectrum with precursor mass M , we replace peak m/z value m by M −m. This resulted in 94 annotated compound for NIST1950, 271 for tomato, 93 for diatoms and 44 for mice stool, see Supplementary Table 6 .
Search related documents:
Co phrase search for related documents, hyperlinks ordered by date