A Careful Consideration of the Influence of Structure, Partial charges and Basis Sets on Collision Cross Sections of Monosaccharides when Comparing Values from DFT calculations to those Obtained Experimentally
Lukasz G. Migas, Christopher J. Gray, Sabine L. Flitsch and Perdita E. Barran
The data showcased in the publication is relatively dense, with a large number of datapoints. In our opinion, the readers would benefit from being able to interrogate each dataset in detail. The notebooks were designed to contain figures practically identical to those in the paper (in terms of datasets). The reader is able to hover, zoom and select/deselect datasets for comparison.
Collision Cross Sections - figures (HTML)
This webpage contains all CCS plots shown in the paper.
Partial Atomic Charges - figures (HTML)
This webpage contains all Partial Atomic Charges plots shown in the paper.
The directory contains multiple files: Partial Atomic Charges - figures.ipynb
This file contains a number of plots (with subplots within) containing all data show in the article which relates to the computationally obtained partial atomic charges.
Collision Cross Sections - figures.ipynb
This file contains a number of plots (with subplots within) containing all data shown in the article which relates to the computationally obtained collision cross sections and the experimental collision cross section distribution.
Bottom-Up Elucidation of Glycosidic Bond Stereochemistry
DOI: 10.1021/acs.analchem.6b04998
Christopher J. Gray, Baptiste Schindler, Lukasz G. Migas, Martina Pičmanová, Abdul R. Allouche, Anthony P. Green, Santanu Mandal, Mohammed S. Motawia, Raquel Sánchez-Pérez, Nanna Bjarnholt, Birger L. Møller, Anouk M. Rijs, Perdita E. Barran, Isabelle Compagnon, Claire E. Eyers, and Sabine L. Flitsch
In case the HTML links do not work, you can simply click on the file in the file list and download it as HTML and open in your preferred internet browser. In case you encounter any problems, please contact Lukasz Migas