Multi-file chromatographic aligner Peak-feature detector Isotope calculator El-MAVEN is robust, faster and with more user friendly features compared to Maven, and includes the following additional capabilities: Adduct calculator Fragmentation spectra matching ...
For model development, PaDEL descriptors30 (1444 descriptors) were calculated using ChemDes calculator31 for every compound. As PaDEL descriptor calculation of some descriptors fails for some compounds, the descriptors with NA (not available values) were removed from the dataset. Next, all the descrip...
Analysis of sodium adduct paeoniflorin, albiflorin and their derivatives by (+)ESI-MSn, DFT calculations and computer-aided mass spectrometry analysis program. J. Mass Spectrom. 42, 335–345 (2007). Article ADS CAS PubMed Google Scholar Chen, L. L., Qi, J., Chang, Y. X., Zhu, D...
The best possible molecular formula and exact masses for the fragments were calculated using an elemental composition calculator. The same are listed in Table 2. The MS/MS spectrum of AV is as shown in Supplementary Fig S1. AV having a molecular formula of C23H26ClN7O3 (m/z 483.95). ...
The resulting SWATH-MS windows were calculated using the SWATH variable window calculator (version 1.1), which is an Excel spreadsheet template provided by Sciex, that generates the windows by computing the number of precursor ions and taking into account their intensities as a weighting factor (...