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RE: Final draft of Phase-ID report

Dear David:

Thanks for the final draft of the Working Group’s report. I am happy
to vote for its acceptance with the following mostly minor changes.
A pdf version of this message is also attached.

1.   All references in the report to the IUPAC Chemical Identifier or
to IChI should be replaced by the IUPAC-NIST Chemical Identifier
or INChI, as Brian suggested. I have received confirmation of this
change from the chair of IUPAC’s Chemical Nomenclature and
Structure Representation Division Committee, the committee
responsible for INChI. Incidentally, Alan McNaught writes “We
plan to issue the final beta test version in a week or so, leave
it open for comment for a couple of months, and then issue
version 1.0 in the autumn.”

2.   No CCN report uses the form “first name, given name” for its
authors as used in the present list of members of the Working
Group. All CCN reports use initials followed by the given name
of each author. We should follow CCN’s form.

3.   In the SUMMARY, the meaning of the word “flag” may well
be ambiguous to many readers. Why not replace the sentence
in which it appears by: “These layers consist of the chemical
formula, an indicator of the state of matter, the space group
number and the Wyckoff sequence.”

4.   In the INTRODUCTION, the .txt format converted the letter “é”
in “Tolédano” into “,” and should be corrected. Other examples of
this conversion are in the REFERENCES.

5.  The problem with the “first name, given name” form noted in #2
above applies equally to the MEMBERSHIP section and should also
be corrected.

6.   The section GENERAL CONSIDERATIONS is very clear about
well-characterised materials. It gives no guidance in the case of
ill-characterised materials. We should add a final paragraph to this
section with appropriate advice.

7.   Section 5.1 may require revision after the final beta test version
is out in a week or so. Perhaps we should consider holding this report
until INChI v.1.0 is issued?
     In the same section, use of the word “main” as in “SC:m/” is not
immediately clear and should be clarified.

8.   Section 7 largely repeats portions of Section 6. It would be
advisable either to clarify the purpose of the repetition in the opening
sentence or else amalgamate the two sections.

9.   Footnote to Section 8.1 should be replaced by:
Item 3 should read “The Hermann-Mauguin symbol and number of the
space group. When incomplete crystallographic information is available,
these data may be replaced by specifying the point group (e.g.  4mm)
or the crystal system (e.g. tetragonal)”, keeping the wording in the
original recommendations.

Regarding Steve Heller’s article, I thought his major point was the need
to provide  maximum multimedia services to all electronic publications
in order to remain competitive in the long run. Our current html services
are clearly of value with the links provided despite references outside the
IUCr family being mostly inaccessible. Other facilities that could be
immensely helpful to the reader are just around the corner. Steve
emphasizes the importance of not resting on our laurels, an attitude I
would expect IUCr to endorse with enthusiasm.

With best wishes

Prof. S. C. Abrahams
Physics Department
Southern Oregon University
Ashland, OR 97520

Fax: (541) 552-6415    Tel. (541) 482-7942
Email: sca@mind.net

FINAL REPORT OF THE W.G. comments.7.12.04.pdf

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