How to store analytical data

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August 2006
BO GROUP: ANALYTICAL DATA INSTRUCTIONS
All the analytical data that you collect should be organized so that other people in the group
can easily find them.
1.
Storing of data:
 Mark your analysis data with the experiment number (see lab book instructions for
numbering information) and product structure. Distinguish between crude spectra and
purified compounds by adding an appropriate suffix (e.g. crude/flashed). If you get
several products in a reaction, clearly mark which fraction that is analyzed, by adding the
fraction number/letter to the experiment number (e.g. BOA-023 II).
 Collect all the data belonging to the same experiment in a plastic wallet (plastficka) with
the experiment number on. Collect the plastic wallets in number order in a file.
 Write the experiment number range and your name on the back of the files.
 Keep backup files of the NMRs, so you can leave a CD with all your files in the group.
2.


3.
Structure you data:
Keep a ChemDraw file with the structures of all the compounds you have made, sorted in
product number order. It is a good idea to use the automatic molecular weight calculation
at the same time! With this list, it is easy to find the product number (and MW) for each
compound, and thus find the reactions of interest in your lab book.
Fill out an “Analysis data” list (see next page) with all your compounds. It should contain
product #, experiment # (the experiment that has the best data for this compound),
structure and specifications on what analyses have been run.
Published compounds:
It is especially important that data of published compunds can be found easily, as someone
might contact JEB about those data long after you have left the group.
So before leaving the group, sort out the data of published (=novel) compounds into a
separate file - you might have >600 experiments and <50 novel compounds, so this helps a
lot!
N.B. Keep reference samples of all new (stable) compounds, marked with product #,
structure and your name!
1
November 2004
Analysis data: Project name
Prod. #
Exp. #
1H
Structure
13C
MS = high resolution mass (HRMS) or elementary analysis
2
IR
ee
[]D
MS
mp
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