IPAP-FESTA: Rapid measurement of heteronuclear coupling constants in complex NMR spectra

This folder contains all NMR raw data for the publication entitled "Rapid measurement of heteronuclear coupling constants in complex NMR spectra", as well as relevant pulse programs for Bruker spectrometers and Mathematica notebooks. Detailed descrition of the folder contain can be found in the "readme" file

Simultaneous broadband suppression of homonuclear and heteronuclear couplings in 1H NMR spectroscopy

This folder contains all NMR raw data for the publication entitled "Simultaneous broadband suppression of homonuclear and heteronuclear couplings in 1H NMR spectroscopy", as well as relevant pulse programs for Bruker spectrometers, shapes files and processing macros

Convection-compensated pure shift NMR

This archive contains all raw experimental data files, macros, pulse sequence code, shaped pulse definitions and Mathematica notebooks to support the article "Convection-compensated pure shift NMR: how to stop convection ruining experiments.

Improving the Sensitivity of FESTA Methods for the Analysis of Fluorinated Mixtures

MODO-FESTA.zip folder contains a readme file, MODO- and SRI-FESTA Bruker pulse program codes (suitable for QNP probe) and experimental data described in the publication entitled "Improving the Sensitivity of FESTA Methods for the Analysis of Fluorinated Mixtures". ************************* EXPERIMENTAL DATA **************************************** Experimental data can be found here: \data\MODO-FESTA\nmr The experimental data provided here are those used and described in the main text and supporting information of the accompanying publication. Sample: mixture containing 1-chloro-1,1-difluoropentan-2-ol, dexamethasone, 2-fluorophenol, 3-fluorophenol and 4-fluorophenol in 0.7 mL of DMSO-d6. - Figure2 a) Experiment 1 - 1D 19F{1H} NMR of the mixture b) Experiment 2 - 1D 1H{19F} NMR of the mixture c) Experiment 3 - 1D 1H{19F} MODO-FESTA of 1-chloro-1,1-difluoropentan-2-ol d) Experiment 4 - 1D 1H{19F} MODO-FESTA of dexamethasone (H8) e) Experiment 5 - 1D 1H{19F} MODO-FESTA of dexamethasone (H11) f) Experiment 6 - 1D 1H{19F} MODO-FESTA of 2-fluorophenol g) Experiment 7 - 1D 1H{19F} MODO-FESTA of 3-fluorophenol h) Experiment 8 - 1D 1H{19F} MODO-FESTA of 4-fluorophenol - Figure3 a) Experiment 1 - 1D 19F{1H} NMR of the mixture b) Experiment 2 - 1D 1H{19F} NMR of the mixture c) Experiment 3 - 1D 1H{19F} MODO-FESTA of 1-chloro-1,1-difluoropentan-2-ol (1H selective pulse 11.66 ms) d) Experiment 4 - 1D 1H{19F} SRI-FESTA of 1-chloro-1,1-difluoropentan-2-ol (1H selective pulse 11.66 ms) e) Experiment 5 - 1D 1H{19F} MODO-FESTA of 1-chloro-1,1-difluoropentan-2-ol (1H selective pulse 2.33 ms) f) Experiment 6 - 1D 1H{19F} SRI-FESTA of 1-chloro-1,1-difluoropentan-2-ol (1H selective pulse 2.33 ms) - Figure4 a) Experiment 1 - 1D 19F{1H} NMR of the mixture b) Experiment 2 - 1D 1H{19F} NMR of the mixture c) Experiment 3 - 1D 1H{19F} MODO-FESTA of dexamethasone (H8) d) Experiment 4 - 1D 1H{19F} SRI-FESTA of dexamethasone (H8) - FigureS2 a) Experiment 1 - 1D 19F{1H} NMR of the mixture b) Experiment 2 - 1D 1H NMR of the mixture c) Experiment 3 - 1D 1H NMR of 1-chloro-1,1-difluoropentan-2-ol d) Experiment 4 - 1D 1H NMR of dexamethasone e) Experiment 5 - 1D 1H NMR of 2-fluorophenol f) Experiment 6 - 1D 1H NMR of 3-fluorophenol g) Experiment 7 - 1D 1H NMR of 4-fluorophenol *************** PULSE PROGRAM CODES ****************************** Bruker pulse program codes can be found here: \data\pp 1) MODO-FESTA_QNP (suitable for QNP probe) 2) SRI-FESTA_QNP (suitable for QNP probe) ===========================================================================

An adaptive contour code for the numerical evaluation of the oscillatory cuspoid canonical integrals and their derivatives

Abstract We present a code to compute the oscillatory cuspoid canonical integrals and their first order partial derivatives. The algorithm is based on the method of Connor and Curtis [J. Phys. A 15 (1982) 1179–1190], in which the integration path along the real axis is replaced by a more convenient contour in the complex plane, rendering the oscillatory integrand more amenable to numerical quadrature. Our code is a modern implementation of this method, presented in a modular fashion as a Fortran 90 mo... Title of program: cuspint Catalogue Id: ADMP_v1_0 Nature of problem The theoretical treatment of short wavelength scattering phenomena often involves the uniform asymptotic evaluation of oscillating integrals with several coalescing saddle points. An important practical problem then is the numerical evaluation of the cuspoid canonical integrals and their first order partial derivatives. Versions of this program held in the CPC repository in Mendeley Data ADMP_v1_0; cuspint; 10.1016/S0010-4655(00)00126-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019

CCDC 737301: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

CCDC 737300: Experimental Crystal Structure Determination

Related Article: A.Ben-Haida, H.M.Colquhoun, P.Hodge, J.Raftery, A.J.P.White, D.J.Williams|2009|Org.Biomol.Chem.|7|5229|doi:10.1039/b912193