Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308363246> ?p ?o ?g. }
- W4308363246 endingPage "2242" @default.
- W4308363246 startingPage "2226" @default.
- W4308363246 abstract "Analysis and validation of a mass spectrometry (MS) experiment are usually performed by comparison to reference spectra. However, if references are missing, measured spectra cannot be properly matched. To close this gap, the Quantum Chemical Mass Spectrometry (QCxMS) program has been developed. It enables fully automatic calculations of electron ionization (EI) and positive ion collision-induced dissociation (CID) mass spectra of singly charged molecular ions. In this work, the extension to negative and multiple ion charge for the CID run mode is presented. QCxMS is now capable of calculating structures carrying any charge, without the need for pretabulated fragmentation pathways or machine learning of database spectra. Mass spectra of four single negatively charged and two multiple positively charged organic ions with molecular sizes from 12 to 92 atoms were computed and compared to reference spectra. The underlying Born-Oppenheimer molecular dynamics (MD) calculations were conducted using the semiempirical quantum mechanical GFN2-xTB method, while for some small molecules, ab initio DFT-based MD simulations were performed. Detailed insights into the fragmentation pathways were gained, and the effects of the computed charge assignments on the resulting spectrum are discussed. Especially for the negative ion mode, the influence of the deprotonation site to create the anion was found to be substantial. Doubly charged fragments could successfully be calculated fully automatically for the first time, while higher charged structures introduced severe assignment problems. Overall, this extension of the QCxMS program further enhances its applicability and underlines its value as a sophisticated toolkit for CID-based tandem MS structure elucidation." @default.
- W4308363246 created "2022-11-11" @default.
- W4308363246 creator A5007685801 @default.
- W4308363246 creator A5086161736 @default.
- W4308363246 date "2022-11-07" @default.
- W4308363246 modified "2023-09-23" @default.
- W4308363246 title "Calculation of Mass Spectra with the QCxMS Method for Negatively and Multiply Charged Molecules" @default.
- W4308363246 cites W1549988612 @default.
- W4308363246 cites W1930644780 @default.
- W4308363246 cites W1971124725 @default.
- W4308363246 cites W1974861277 @default.
- W4308363246 cites W1978216187 @default.
- W4308363246 cites W1979627609 @default.
- W4308363246 cites W1982904104 @default.
- W4308363246 cites W1984160248 @default.
- W4308363246 cites W1987590506 @default.
- W4308363246 cites W1987783978 @default.
- W4308363246 cites W1992276902 @default.
- W4308363246 cites W1993707741 @default.
- W4308363246 cites W1998649616 @default.
- W4308363246 cites W2000798961 @default.
- W4308363246 cites W2004650428 @default.
- W4308363246 cites W2005768813 @default.
- W4308363246 cites W2008423326 @default.
- W4308363246 cites W2008628207 @default.
- W4308363246 cites W2009039462 @default.
- W4308363246 cites W2014967034 @default.
- W4308363246 cites W2017072200 @default.
- W4308363246 cites W2017661443 @default.
- W4308363246 cites W2023334414 @default.
- W4308363246 cites W2023390323 @default.
- W4308363246 cites W2027787509 @default.
- W4308363246 cites W2028421938 @default.
- W4308363246 cites W2029465423 @default.
- W4308363246 cites W2035753075 @default.
- W4308363246 cites W2041753659 @default.
- W4308363246 cites W2046038932 @default.
- W4308363246 cites W2047300770 @default.
- W4308363246 cites W2053385401 @default.
- W4308363246 cites W2056025084 @default.
- W4308363246 cites W2059327215 @default.
- W4308363246 cites W2063028213 @default.
- W4308363246 cites W2065879217 @default.
- W4308363246 cites W2067718414 @default.
- W4308363246 cites W2073328513 @default.
- W4308363246 cites W2078146328 @default.
- W4308363246 cites W2081598183 @default.
- W4308363246 cites W2082037815 @default.
- W4308363246 cites W2083202563 @default.
- W4308363246 cites W2085536010 @default.
- W4308363246 cites W2088380112 @default.
- W4308363246 cites W2088386582 @default.
- W4308363246 cites W2089545684 @default.
- W4308363246 cites W2093304578 @default.
- W4308363246 cites W2093667017 @default.
- W4308363246 cites W2096035730 @default.
- W4308363246 cites W2101394823 @default.
- W4308363246 cites W2104026577 @default.
- W4308363246 cites W2106618903 @default.
- W4308363246 cites W2110174460 @default.
- W4308363246 cites W2114727233 @default.
- W4308363246 cites W2122421307 @default.
- W4308363246 cites W2128806769 @default.
- W4308363246 cites W2130722140 @default.
- W4308363246 cites W2141400573 @default.
- W4308363246 cites W2142765423 @default.
- W4308363246 cites W2145571626 @default.
- W4308363246 cites W2148144238 @default.
- W4308363246 cites W2163153896 @default.
- W4308363246 cites W2165681080 @default.
- W4308363246 cites W2170371304 @default.
- W4308363246 cites W2210253908 @default.
- W4308363246 cites W2320888150 @default.
- W4308363246 cites W2323402668 @default.
- W4308363246 cites W2334686117 @default.
- W4308363246 cites W2335117233 @default.
- W4308363246 cites W2346123800 @default.
- W4308363246 cites W2462785116 @default.
- W4308363246 cites W2479078242 @default.
- W4308363246 cites W2522824106 @default.
- W4308363246 cites W2532119713 @default.
- W4308363246 cites W2605801743 @default.
- W4308363246 cites W2611593721 @default.
- W4308363246 cites W2613257777 @default.
- W4308363246 cites W2737449748 @default.
- W4308363246 cites W2752931257 @default.
- W4308363246 cites W2767683865 @default.
- W4308363246 cites W2911997094 @default.
- W4308363246 cites W2921388451 @default.
- W4308363246 cites W2932297636 @default.
- W4308363246 cites W2936610675 @default.
- W4308363246 cites W2971787399 @default.
- W4308363246 cites W2995959362 @default.
- W4308363246 cites W3006234984 @default.
- W4308363246 cites W3048565185 @default.
- W4308363246 cites W3105963012 @default.
- W4308363246 cites W3129018228 @default.
- W4308363246 cites W3135618834 @default.