12 Questions 20 Answers 0 Followers
Questions related from Joseph M. Egan
Hello all, I am looking for a python package or open source (python friendly/webserver) utility which can generate NMR chemical shifts from structure files such as SMILES or mol inputs. I have...
24 July 2020 7,218 2 View
I have a question about a phenomena I've been observing in an edited HSQC. As can be seen in the attached figure [Doxycycline_Decoupling_issues], this particular methyl group of Doxycycline...
12 April 2019 7,468 9 View
Hello all, The data shown here is a hypberbole to demonstrate a problem I've observed. I was wondering if it was possible to change topspin's peak picking strategy from a "bottom up" approach...
18 December 2018 3,698 4 View
I have been writing some Macros for auto-processing data in topspin, and have been using the command "pp silent" to peak pick without a prompt. Is it possible to define the regions I want,...
31 July 2018 8,909 4 View
I have designed a quick macro to go through and re-process a subset of my 2D data. Essentially, I wanted to think about it like you might for a 1D spectra, such that MI could be set by the macro...
20 March 2018 2,320 6 View
Hello all, I was wondering if anyone has input on the isolation of gramicidin components. I know that it is really a mix of peptides that vary by either a valine or isoleucine unit in one...
09 January 2018 7,080 1 View
I have been attempting to automate processing in NMRPipe and have been running into small problems when processing my data vs processing the tutorial data. Firstly, does an "autophase" or...
21 August 2017 4,347 3 View
I have been working to try to get the best looking HSQC-TOCSY spectra, and have been seeing the introduction of artifacts that I do not believe are from truncation, but I have no idea what could...
14 July 2017 8,262 8 View
Hello all, I am attempting to take a TOCSY on a complex mixture, and was wondering what sort of considerations should I pay special attention to? Currently, I am wondering if things like solvent...
28 October 2016 7,617 3 View
I am looking through some 1D NMR data collected on a Bruker instrument using Topspin (I believe topspin 3), and am curious as to where it is storing certain values. 1. What is the difference...
19 October 2016 9,572 3 View
Hello all, I was wondering what HSQC pulse sequences help to reduce T1 noise. We have a Bruker TCI 600 cryoprobe and have tried several different pulses, but have a very large T1 noise problem...
01 January 1970 5,389 4 View
While investigating some peak picking automation, i found that the value of MI, which is in relative units, displays an odd relationship to the value of ymax_p. I had assumed that since MI can...
01 January 1970 8,083 3 View
