Off-line data-processing

Chris Rithner (cdr@mail.chm.colostate.edu)
16 Mar 1994 14:30:32 U

Mail*Link(r) SMTP Off-line data-processing
I am charged with the task of updating our off-line/remote data-processing
capabilities in my NMR services laboratory. It is my hope that the BUG will
be a good source of insight, wisdom and experience.

First, my own lab is almost entirely Bruker based. We have two old WP
spectrometers (Aspect-2000), two AC-300 spectrometers (Aspect-3000) purchased
in 1987 and an AM-500 purchased in 1986. Two spectrometers are hooked up to
do parallel line transfers with PCs (NMRLINK from Bruker). The bulk of my
users are synthesis based organic chemists wishing to do one dimensional 1H,
13C and DEPT, only. Their computer of choice is Macintosh. The NMR lab uses
Dennis Hare's sofware, Felix, to do remote processing. However, this
software is not well received by the majority of my synthesis jocks desiring
simple, painless, Bruker-like software. We are aware of many different
approaches to this: Bruker-WINNMR, techmag, Felix-PC, Acorn NMR Nuts,
Bruker/Varian/Chemagnetics/Jeol Unix based software, and no doubt other
packages less widely distributed.

Please cut out the following questionaire and paste it, with comments, in a
reply to me. I will post the results here and at the ENC. Experiences with
other non-Bruker NMR-vendor based software would be very valuable, too.

---------------------------
NMR Off-line Processing Questionaire
Post responses to cdr@chmcdr1.chm.colostate.edu
---------------------------

Please focus on your NMR service requirements.

1. List instruments types that you maintain and percentage of their use
dedicated to needs of organic synthesis laboratories? Is a sample changer
attached?

(ex. 1. Bruker ARX-300, 25%, no
2. Varian Gem-300, 90%, yes
3. Bruker AM-400, 40%, no)

2. Which of the above instruments are "networked"? What is the NMR link?
What is the workstation type and remote software?

(ex. #1, none-yet, sneaker net to SGI as necessary
#2, Varian limnet, SunIPC, Varian Unix software
#3, NMRNET, IBM-PC, SGI-Unix, Felix 2.2 (Biosym))

3. Do you maintain a plotter dedicated to the networked consoles? Type?

(ex. #1, NA (yes,HPIII )
#2, no
#3, yes (HP7550A))

4. How long have you had the network capability? What is the user
satisfaction level with the off-line processing (0 is low and 5 is high
satisfaction).

(ex. #1, NA
#2, 3yrs, 4
#3, 3yrs, 2)

5. Do you feel that user satisfaction correlates with the user group's
interest in NMR (routine processing needs versus sophisticated)?

(ex. yes, our Varian macros do a great job for the synthetic guys but the
Bruker-AM400 net is more prone to problems and the software is hard to use)

6. One of our primary objectives is to increase NMR utilization and sample
throughput of networked systems WITHOUT purchasing a sample changer. For
those instruments without sample changers, has sample throughput increased in
your lab, on what systems and by how much?

7. For those incorporating a sample changer, has the investment paid off? To
save money and increase NMR capacity, would you recommend a sample changer on
other instruments in your lab in lieu of purchasing another instrument?

8. Overall, how do you rate your experience (0...5)? What might you change
if you had it to do again? Any new off-line networking plans in the future?

Thanks for your time and assistance. Results will be posted.

Chris Rithner
Department of Chemistry
Colorado State University
Ft. Collins, CO, 80523
303-491-6475

cdr@chmcdr1.chm.colostate.edu