Computational methods for NMR and MS for structure elucidation II: database resources and advanced methods

2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Marilia Valli ◽  
Helena Mannochio Russo ◽  
Alan Cesar Pilon ◽  
Meri Emili Ferreira Pinto ◽  
Nathalia B. Dias ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Computational Methods ◽  
Structure Elucidation ◽  
Computational Tools ◽  
Technological Advances ◽  
Similarity Networks ◽  
Product Chemistry

Abstract Technological advances have contributed to the evolution of the natural product chemistry and drug discovery programs. Recently, computational methods for nuclear magnetic resonance (NMR) and mass spectrometry (MS) have speeded up and facilitated the process of structural elucidation even in high complex biological samples. In this chapter, the current computational tools related to NMR and MS databases and spectral similarity networks, as well as their applications on dereplication and determination of biological biomarkers, are addressed.

The Pyoverdins of Pseudomonas syringae and Pseudomonas cichorii

2004 ◽  
Vol 59 (9-10) ◽  
pp. 613-618 ◽  
Author(s):  
Alain Bultreys ◽  
Isabelle Gheysen ◽  
Mathias Schäfer ◽  
Herbert Budzikiewicz ◽  
Bernard Wathelet
Keyword(s):  
Mass Spectrometry ◽  
Amino Acids ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Pseudomonas Syringae ◽  
Structure Elucidation ◽  
Side Chain ◽  
Closely Related Species ◽  
Pseudomonas Cichorii

Abstract The structure elucidation of the cyclic (lactonic) forms of the pyoverdins with a succinamide side chain originally produced by the closely related species Pseudomonas syringae and P. cichorii is reported. Mass spectrometry and nuclear magnetic resonance analyses as well as the determination of the configuration of the amino acids after degradation indicate that these two pyoverdins differ only by the replacement of the first in-chain serine by glycine. The pyoverdins of P. syringae and P. cichorii and the dihydropyoverdin of P. syringae can be used by both species as siderophores.

7. Investigating matter

2014 ◽  
pp. 106-120
Author(s):  
Peter Atkins
Keyword(s):  
Physical Chemistry ◽  
Organic Chemistry ◽  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Quantum Mechanics ◽  
Magnetic Resonance ◽  
Photoelectron Spectroscopy ◽  
Tunnelling Microscopy ◽  
Investigative Technique

Physical chemistry lies at the heart of one of chemistry's principal applications and achievements: the identification of the substances present in a sample and the determination of their abundances and structures. ‘Investigating matter’ considers how the laser and computer have elaborated and refined classical techniques. Various forms of investigative technique are explained including absorption spectroscopy and nuclear magnetic resonance. Mass spectrometry is widely used in organic chemistry to help identify compounds and photoelectron spectroscopy is used both to explore the energies with which electrons are bound inside molecules and to identify species on surfaces. The study of surfaces has been transformed by scanning tunnelling microscopy, which relies on quantum mechanics.

Fluorescence staining of salicylaldehyde azine, and applications in the determination of potassium tert-butoxide

RSC Advances ◽  
2016 ◽  
Vol 6 (36) ◽  
pp. 30636-30641 ◽  
Author(s):  
Jinlai Yang ◽  
Jian Rui ◽  
Xu Xu ◽  
Yiqin Yang ◽  
Jun Su ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Fluorescence Staining ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Resolution Mass

Salicylaldehyde azine (1), with an aggregation-induced emission (AIE) function, was synthesized from salicylaldehyde and characterized by nuclear magnetic resonance, high resolution mass spectrometry, and X-ray single crystal diffraction.

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