JCAMP-DX for Mass Spectrometry

1994 ◽  
Vol 48 (12) ◽  
pp. 1545-1552 ◽  
Author(s):  
Peter Lampen ◽  
Heinrich Hillig ◽  
Antony N. Davies ◽  
Michael Linscheid
Keyword(s):  
Mass Spectrometry ◽  
Data Exchange ◽  
Chemical Structure ◽  
Data Transfer ◽  
Standard Form ◽  
Resonance Spectroscopy ◽  
Storage Media ◽  
Infrared Spectral ◽  
Data Files ◽  
And Storage

JCAMP-DX has, for several years, been the standard form for the exchange of infrared spectral data. More recently JCAMP-DX protocols have been published for chemical structure data and for nuclear magnetic resonance spectroscopy. This publication presents a new JCAMP-DX data exchange protocol for mass spectrometry, covering the transport of single spectra, spectral series, and raw data files. The protocol can be implemented on any computer system and storage media. It is completely manufacturer independent. As with previous publications in this series, the aim is to provide reliable data transfer without loss of information regardless of the hardware or software involved. A comparison to the work on a binary protocol currently being carried out by the Analytical Instrument Association is also presented.

JCAMP-DX for NMR

1993 ◽  
Vol 47 (8) ◽  
pp. 1093-1099 ◽  
Author(s):  
Antony N. Davies ◽  
Peter Lampen
Keyword(s):  
Spectral Data ◽  
Data Exchange ◽  
Data Transfer ◽  
Nmr Imaging ◽  
Successful Implementation ◽  
Independent Data ◽  
Imaging Data ◽  
Loss Of Information ◽  
Storage Media ◽  
Different Origin

Following the development and publication of the JCAMP-DX protocol 4.24 and its successful implementation in the field of infrared spectroscopy, data exchange without loss of information, between systems of different origin and internal format, has become a reality. The benefits of this system-independent data transfer standard have been recognized by workers in other areas who have expressed a wish for an equivalent, compatible standard in their own fields. This publication details a protocol for the exchange of Nuclear Magnetic Resonance (NMR) spectral data without any loss of information and in a format that is compatible with all storage media and computer systems. The protocol detailed below is designed for spectral data transfer, and its use for NMR imaging data transfer has not as yet been investigated.

scholarly journals New Anthocyanins from Stem Bark of Castor, Ricinus Communis

2008 ◽  
Vol 3 (9) ◽  
pp. 1934578X0800300 ◽  
Author(s):  
Robert Byamukama ◽  
Monica Jordheim ◽  
Bernard Kiremire ◽  
Øyvind M. Andersen
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Electrospray Mass Spectrometry ◽  
Ricinus Communis ◽  
Stem Bark ◽  
Resonance Spectroscopy ◽  
Chromatographic Techniques ◽  
Ricinus Communis L ◽  
Castor Plant ◽  
And Storage

Two new anthocyanins (1, 2) were isolated from the stem bark of the castor plant, Ricinus communis L. by a combination of chromatographic techniques. The structures of the compounds were elucidated, mainly by nuclear magnetic resonance spectroscopy and high-resolution electrospray mass spectrometry, to be cyanidin 3- O-β-xylopyranoside-5- O-β-glucopyranoside (1) (21%), and cyanidin 3- O-β-xylopyranoside-5- O-(6′”- O-malonyl-β-glucopyranoside) (2) (79%). In addition, cyanidin 3- O-β-xylopyranoside-5- O-(6′”- O-methylmalonate-β-glucopyranoside) (3), formed by methyl esterification of the malonyl unit of 2 during isolation and storage, was identified.

scholarly journals Spectral Data Analysis and Identification of Vancomycin Hydrochloride

2021 ◽  
Vol 9 ◽  
Author(s):  
Ye Tian ◽  
Xiaomeng Chong ◽  
Shangchen Yao ◽  
Mingzhe Xu
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Chemical Structure ◽  
Resonance Spectroscopy ◽  
Target Compound ◽  
Vancomycin Hydrochloride ◽  
M 10 ◽  
Acid Hydrochloride ◽  
Spectral Data Analysis

Objective: To establish a method for the determination of the chemical structure of vancomycin hydrochloride.Methods: Nuclear magnetic resonance spectroscopy and mass spectrometry were conducted to analyze the chemical structure of vancomycin hydrochloride.Results: In this study, the target compound (1) was identified as (Sα)-(3S, 6R, 7R, 22R, 23S, 26S, 36R, 38αR)-44-[[2-O-(3-amino-2, 3, 6-trideoxy-3-C-methyl-α-L-lyso-hexopyranosyl)-β-D-glucopyranosyl] oxy]-3-(carbamoylmethyl)-10, 19-dichloro-7, 22, 28, 30, 32-pentahydroxy-6-[[(2R)-4-methyl-2-(methylamino) pentanoyl] amino]-2, 5, 24, 38, 39-pentaoxo-2, 3, 4, 5, 6, 7, 23, 24, 25, 26, 36, 37, 38, 38α-tetradecahydro-22H-8, 11: 18, 21-dietheno-23, 36-(iminomethano)-13, 16: 31, 35-dimetheno-1H, 13H-[1, 6, 9] oxadiazacyclohexadecino [4, 5-m] [10, 2, 16]-benzoxadiazacyclotetracosine-26-carboxylic acid hydrochloride.Conclusion: The method used in this study is accurate and can be used for the production and structural elucidation of vancomycin hydrochloride.

scholarly journals N,N-Bis(Hexyl α-d-Acetylmannosyl) Acrylamide

Molbank ◽  
10.3390/m1255 ◽  
2021 ◽  
Vol 2021 (3) ◽  
pp. M1255
Author(s):  
Atsushi Miyagawa ◽  
Shinya Ohno ◽  
Hatsuo Yamamura
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Magnetic Resonance Spectroscopy ◽  
Nuclear Magnetic Resonance Spectroscopy ◽  
Side Reaction ◽  
Resonance Spectroscopy ◽  
Biological Functions ◽  
Unknown Compound ◽  
Acrylamide Monomer

Glycosyl monomers for the assembly of multivalent ligands are typically synthesized using carbohydrates with biological functions and polymerizable functional groups such as acrylamide or styrene introduced into the carbohydrate aglycon, and monomers polymerized using a radical initiator. Herein, we report the acryloylation of 6-aminohexyl α-mannoside and its conversion into the glycosyl monomer bearing an acrylamide group. The general acryloylation procedure afforded the desired N-hexyl acetylmannosyl acrylamide monomer as well as an unexpected compound with a close Rf value. The compounds were separated and analyzed by nuclear magnetic resonance spectroscopy and mass spectrometry, which revealed the unknown compound to be the bivalent N,N-bis(hexyl α-d-acetylmannosyl) acrylamide monomer, which contains two hexyl mannose units and one acrylamide group. To the best of our knowledge, this side reaction has not previously been disclosed, and may be useful for the construction of multivalent sugar ligands.

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