Joseph M. Egan

6 Questions 13 Answers 0 Followers

Questions related from Joseph M. Egan

What tools can simulate chemical shifts (1H +13C) from mol/SMILES using Python?

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 7,135 2 View

What causes 'imperfect' decoupling in HSQC?

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 7,392 9 View

How to set Topspin peak picking thresholds in serial processing?

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 2,249 6 View

Strategy for gramicidin component isolation?

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 7,015 1 View

Difference in Bruker proc and procs files?

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 9,502 3 View

What is the best HSQC pulse sequence for reducing T1 noise?

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 5,328 4 View