Journal: Structural Chemistry

Abbreviation

Struct. Chem.

Publisher

Springer

Journal Volumes

ISSN

1040-0400
1572-9001

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Publications 1 - 7 of 7
  • Variation in coordinative property of two different N2O2 donor Schiff base ligands with nickel(II) and cobalt(III) ions
    Item type: Journal Article
    Ray, Aurkie; Banerjee, Sambuddha; Rosair, Georgina M.; et al. (2008)
    Structural Chemistry
  • Kurt Bruckner’s view on the Penrose tiling
    Item type: Journal Article
    Steurer, Walter; Arlitt, Sabine (2017)
    Structural Chemistry
    We demonstrate the potential of Kurt Bruckner’s ‘addition algorithm’, which is based on the substitution rule for the generation of the Robinson triangle tiling, a variant of the Penrose tiling. The artist Kurt Bruckner developed his straightforward approach intuitively for the creation of quasiperiodic ornaments. This versatile method can be used for the construction of achiral, homochiral and racemic quasiperiodic ornaments, as well as for the generation of decorated two-level (two-color) Penrose tilings. Therefore, the underlying tiling is always the same kind of Penrose tiling, which is invariant under the action of specific mirror and black/white mirror operations in contrast to unit tiles that are decorated in specific ways. Compared to the underlying classical substitution method the advantage of Kurt Bruckner’s approach is its simplicity and versatility for the creation of decorated tilings. Using a vector graphics editor, large and arbitrarily complex quasiperiodic ornaments can be easily generated manually.
  • Harnessing data science to improve molecular structure elucidation from tandem mass spectrometry
    Item type: Journal Article
    Harris, Eliza Jean; Gasser, Lilian; Volpi, Michele; et al. (2023)
    Structural Chemistry
    Compound structural identification for non-targeted screening of organic molecules in complex mixtures is commonly carried out using liquid chromatography coupled to tandem mass spectrometry (UHPLC-HRMS/MS and related techniques). Instrumental developments in recent years have increased the quality and quantity of data available; however, using current data analysis methods, structures can be assigned to only a small fraction of compounds present in typical mixtures. We present a new data analysis pipeline, "MSEI", that harnesses data science methodologies to improve structural identification capabilities from tandem mass spectrometry data. In particular, feature vectors for fingerprint calculation are found directly from tandem mass spectra, strongly reducing computational costs, and fingerprint comparison uses an optimised methodology accounting for uncertainty to improve distinction between matching and non-matching compounds. MSEI builds on the identification of a small number of compounds through current state-of-the-art data analysis on UHPLC-HRMS/MS measurements and uses targeted training and tailored molecular fingerprints to focus identification to a particular molecular space of interest. Initial compound identifications are used as training data for a set of random forests which directly predict a custom 75-digit molecular fingerprint from a vectorised MS/MS spectrum. Kendrick mass defects (KMDs) for peaks as well as "lost" fragments removed during fragmentation were found to be useful information for fingerprint prediction. Fingerprints are then compared to potential matches from the PubChem structural database using Euclidean distance, with fingerprint digit weights determined using an SVM to maximise distance between matching and non-matching compounds. Potential matches are additionally filtered for hydrophobicity based on measured retention time, using a newly developed machine learning method for retention time prediction. MSEI was able to correctly assign > 50% of structures in a test dataset and showed > 10% better performance than current state-of-the-art methods, while using an order of magnitude less computational power and a fraction of the training data.
  • Synthesis, characterisation and structural aspects of a new diorganotin(IV) complex with N '-(5-bromo-2-hydroxybenzylidene) benzoylhydrazone ligand
    Item type: Journal Article
    Samanta, Brajagopal; Chakraborty, Joy; Dey, Dilip Kumar; et al. (2007)
    Structural Chemistry
  • Cluster packing from a higher dimensional perspective
    Item type: Journal Article
    Steurer, Walter; Deloudi, Sofia (2012)
    Structural Chemistry
  • Three new coordination complexes of cobalt(III), manganese(II), and copper(II) with N,N,O-donor hydrazone ligands
    Item type: Journal Article
    Shit, Shyamapada; Chakraborty, Joy; Samanta, Brajagopal; et al. (2009)
    Structural Chemistry
  • On the relation between basis set convergence and electron correlation
    Item type: Journal Article
    Balabin, Roman M. (2011)
    Structural Chemistry
Publications 1 - 7 of 7