[Orechem] Crystallography and fraud

[Peter Murray-Rust]

We have several components which could be part of a "suspicious paper"
detector in small-molecule chemistry (and possibly crystallography). This
term is meant to cover at least:
* syntactic and stylistic problems. This is not per se an indication that
something has been deliberately fudged but it's an indication of poor
quality. This includes incorrect chemical names and locally incorrect
english syntax.
* internal inconsistency. Examples are spectral peaks against element count,
names not consistent with formula, etc.
* inconsistency between values in this paper and the rest of the literature.
This can be done for crystallographic structures (e.g. in CrystalEye) or for
chemical shifts.
* computation. This relates particularly to what Marlon is doing in OREChem.

There is a lot of tedious work to do but it's certainly possible to do some
of these on a high-throughput basis.

I am now fairly bullish about interpreting cvhemical reactions and we canm
extract a lot of this from supplemental data.

P.


On Sat, Jan 16, 2010 at 8:27 PM, Lee Giles <giles at ist.psu.edu> wrote:

> There are many ways to address this. We could create a data and text
> plagiarism detector.
> CiteSeerX hopes to have a text similarity detection system up soon.
> There are other
> plagiarism detectors such as Turnitin that can be used for text. Penn
> State has licensed
> it for our courses.
>
> To do this, however, requires access to text and data which we don't
> easily have in
> chemistry.
>
> Lee
>
> Coles S.J. wrote:
> > This has caused a massive amount of talk in the crystallographic
> community (filling my inbox somewhat!). Here's another case that has come to
> light
> >
> > http://www.the-scientist.com/blog/display/56226/
> >
> > and there have been other cases in different journals from the same Acta
> E authors and even claims of direct 100% plagiarism of journal articles -
> text, figures etc (not just the crystal structure data!).
> >
> > Ecrystals and OREChem would help address this problem, as it arises in
> part from:
> >
> > "What we know is that when Dr. Murthy was asked to provide the data
> behind the structures, there was not sufficient material presented to allow
> the expert panel to determine the source of the error,"
> >
> > Provenance and clear availability of underlying data is crucial and we
> can help here! We should try to use these incidents to our benefit...
> >
> > Simon.
> >
> > Simon Coles.
> > Co-Director, EPSRC National Crystallography Service.
> > School of Chemistry,
> > University of Southampton.
> > Southampton, SO17 1BJ. UK.
> > t: +44(0)2380596722
> > f: +44(0)2380596723
> > e: s.j.coles at soton.ac.uk
> > www: http://www.soton.ac.uk/chemistry/research/coles/coles.html
> > NCS: http://www.ncs.chem.soton.ac.uk
> >
> >
> >
> >
> > On 05/01/2010 22:02, "mpierce at cs.indiana.edu" <mpierce at cs.indiana.edu>
> wrote:
> >
> > An interesting little editorial about fraudulent structures that the
> > crystallographers on the list have probably also read:
> >
> > http://journals.iucr.org/e/issues/2010/01/00/me0406/index.html
> >
> >
> >
> > Marlon
> >
> >
> > _______________________________________________
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> >
> >
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>
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-- 
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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