- chemweb - imperial.ac.uk

request
by hossein karimi 09 Dec '02

09 Dec '02

Dear all members In my reaserch I want to measure the amounts of humic and fulvic acids in soil but I faced to a problem.I have extracted and fractionated them by means of NaOH and changes in pH but I can not measure the amount of fulvic and humic acid in final solution with low pH (fulvic acid) and precipitated materials (humic acid) because I do not access to necessary tools and I am seeking for a simple presedure.Is it a true method to measure by drying and weighting final solution and precipitated materials. I shall be greatful if you will help me with your advices and comments. Regards Hossein Karimi Department of Soil Science Agricultural College,Ferdowsi University,Mashhad,IRAN P.O.Box 91775-1163 E-Mail http://skarimi343@yahoo.com --------------------------------- Do you Yahoo!? Yahoo! Mail Plus - Powerful. Affordable. Sign up now

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Molecule of the Month - December
by Paul May 30 Nov '02

30 Nov '02

Hi, December's MOTM is Hemlock (coniine), which is the poison famous for killing Socrates. It has been written by John Huggins from Thrybergh Comprehensive School, Rotherham. HTML and Chime versions are available at: http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm#dec2002 Regards, ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927 fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> Mobile: 07811371539 Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> Molecule of the Month: <http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm> "It's a proven fact. There's no scientific evidence for it, but it's still a fact." Dr Fox, Brass Eye. ------------------------------------------------------------------------------ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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CML 2 and other XML announcements
by Rzepa, Henry 19 Nov '02

19 Nov '02

The CML (Chemical Markup Language) DTD has now been upgraded to conform to the W3C [1] specification for Schemas. All specifications and software are OpenSource/OpenData. The basic chemical concepts of CML are not significantly changed and Version 1 will continue to be usable. There are several advantages to the use of Schemas: 1. he syntax of CML documents is considerably simpler and less verbose (e.g. the "builtin" attribute is no longer necessary) 2. there is much stronger datatyping; elements can be validated against the Periodic tables and floats, integers etc are fully supported 3. they support XML namespaces so designs can be modular 4. modern XML software concentrates on Schemas rather than DTDs This has allowed us to create a modular design with the following components: - CMLCore which is reused by other modules - STMML [2] which supports numeric data, scalars, arrays, matrices, dictionaries, metadata and experimental procedures. - CML also interoperates with major W3C languages such as XHTML, MathML and SVG [3]. With these complete chemical documents (such as publications) can be created, queried, processed and rendered. Several other modules in this family are under active development - Computational Chemistry Markup Language (CCML) whose first phase is being presented to a CLRC [4] meeting of early adopters from UK eScience projects this week. CCML will be run as an Open community activity to develop XML support for all aspects of Computational chemistry. We shall announce details of the mailing list very shortly. - CMLReaction. CML already supports reactions and this functionality is being refactored and expanded into a separate module. - CMLQuery. This is being built on the emerging XML Query language CML modularity relies heavily on the creation of dictionaries and this is being handled as part of the IUPAC XML Dictionary project. The CML and STMML Schemas can be found as XML, XHTML and PDF[*] at http://www.xml-cml.org and will also be posted in the repository at http://cml.sourceforge.net shortly. The distribution contains many examples of CML and STMML which have been validated against the Schema with 3 independent toolkits [5]. This project is part of the molecular family of OpenSource projects such as OpenBabel, BKChem, and JUMBO, all of which now have CML2 functionality. Peter Murray-Rust Henry Rzepa [1] World Wide Web Consortium [2] Scientific Technical Medical Markup Language [3] Scalable Vector Graphics [4] Central Laboratory of the Research Councils (UK) [*] all specifications are autogenerated by XML technology.from the original schema document. [5] Apache/Xerces, MSIE MSXML4, IBM Schema validator. -- Henry Rzepa. +44 (0870) 132 3747 (eFax) +44 0778 6268 220 (Mobile) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College, London, SW7 2AY, UK. chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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3D Holographic displays
by Rzepa, Henry 04 Nov '02

04 Nov '02

The link http://www.technologyreview.com/articles/freedman1102.asp has a fascinating discussion of generating holograms using computers. The examples are chemical! -- Henry Rzepa. +44 (0870) 132 3747 (eFax) +44 0778 6268 220 (Mobile) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College, London, SW7 2AY, UK. chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Molecule of the Month - November
by Paul May 31 Oct '02

31 Oct '02

Hi, November's MOTM is the household antiseptic cleaning agent Dettol, 4-chloro-3,5-dimethylphenol. It has been written by Mike Thompson, Head of Chemistry at Uppingham School in Rutland. All four versions are available at: http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm#nov2002 Regards, ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927 fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> Mobile: 07811371539 Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> Molecule of the Month: <http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm> "It's a proven fact. There's no scientific evidence for it, but it's still a fact." Dr Fox, Brass Eye. ------------------------------------------------------------------------------ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Chemical Informatics faculty position at Indiana University
by Wiggins, Gary D. 13 Oct '02

13 Oct '02

Below is the official job announcement for a position at Indiana University. Despite the date listed, there is no closing date for applications at this point. --Gary Wiggins, Indiana University Indiana University-Bloomington invites applications for a tenure-track position in chemical informatics, most likely at the rank of Assistant Professor, beginning fall semester 2003. Individuals with proven track records in research and teaching will be considered at the associate or full professor level. A Ph.D. or equivalent is required and post-doctoral experience is expected. This is intended to be a joint position between the School of Informatics and the Department of Chemistry, though depending on qualifications, the appointment could be entirely in Informatics, with an adjunct position in Chemistry or vice versa. Review of applications will begin October 15, 2002. Assistant Professor candidates should include a summary of future research plans and arrange to have four letters of recommendation sent directly to the School of Informatics (six letters are required for appointments at the associate/full professor rank). Applicants must specify the area or areas in which they have special competence and must include a curriculum vitae. Evidence of the quality of teaching would be a welcome addition to the dossier. The Department of Chemistry (http://www.chem.indiana.edu/) a part of the College of Arts and Sciences, has consistently been ranked among the top twenty five research universities for chemistry. The School of Informatics (http://www.informatics.indiana.edu/) is one of the very first schools in the country dedicated exclusively to informatics, the study of information technology in application. Direct questions and application materials to Professor William Aspray, School of Informatics, 901 East Tenth Street, Indiana University, Bloomington, IN 47408-3912. Indiana University is an Equal Opportunity/Affirmative Action Employer. We strongly encourage applications from women and minority candidates as well as from two-career couples. chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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3D-display on flat panels: One for the chemist?
by Rzepa, Henry 01 Oct '02

01 Oct '02

Apologies for posting a press release; http://story.news.yahoo.com/news?tmpl=story2&cid=569&e=5&u=/nm/20020927/tc_… but it seems that low cost 3D displays are about to hit us. Question is, who in the chemistry software community is going to support it? Chime X3D anyone? (X because the next release of chime is apparently Chime X, and X3D for the XML language of that name! Sorry!!) -- Henry Rzepa. +44 (0870) 132 3747 (eFax) +44 0778 6268 220 (Mobile) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College, London, SW7 2AY, UK. chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Molecule of the Month - october
by Paul May 30 Sep '02

30 Sep '02

Hi, October's Molecule of the Month is Epothilone, which is a potential new anti-cancer drug. It has been written by 2 high school students from Lyon in France, so there is a version in both English & French. http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm#oct2002 Regards, ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927 fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> Mobile: 07811371539 Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> Molecule of the Month: <http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm> "It's a proven fact. There's no scientific evidence for it, but it's still a fact." Dr Fox, Brass Eye. ------------------------------------------------------------------------------ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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MIT Open courseware
by Rzepa, Henry 30 Sep '02

30 Sep '02

This (well funded) initiative gets under way today with its first offerings http://ocw.mit.edu/index.html The first chemistry offering is a 32 lecture course on Quantum mechanics It is interesting to compare this with courses in Maths, where Java applets enhance the content. The QM course is exclusively available as Acrobat files, with no search capability. Perhaps with a heavily mathematical chemistry course as this, it is perhaps expected (but see what the Maths dept at MIT have done with their maths!) but it will be interesting to see if future courses strive to "enhance" the chemistry in any of the ways that people on this list are familiar with. MIT styles this initiative as primarily for the educator, rather than the student. In other words, it offers background materials that local instructors can use in developing their own courses, rather than being directed directly at students themselves. -- Henry Rzepa. Imperial College, Chemistry Dept. +44 0778 626 8220 +44 020 7594 5804 (Fax) chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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New releases of Marvin, JChem, JKlustor - software for the manipulation of chemical structures
by Ferenc Csizmadia 18 Sep '02

18 Sep '02

Apologies for multiple postings. Marvin Applets and Marvin Beans 2.10.5, JChem and JKlustor 1.7.3 have been released. The packages contain Java software development tools and applications for chemistry. The software is portable (runs in Windows, Mac, Unix, etc.) - Marvin Applets and JavaBeans support drawing/displaying chemical structures and handling molecule objects. - JChem provides chemical database searching capabilities by integration into relational database engines supporting SQL. - JKlustor is a software for diversity calculations and clustering, which can generate and apply 2D molecular fingerprints. FREE: - Marvin Applets are free for free web sites. - MarvinSketch and MarvinView applications accessed from ChemAxon's web site http://www.chemaxon.com/marvin/jnlp/index.html - Locally installed MarvinSketch, MarvinView, and MolConverter applications are free for academic or home users. Marvin News: - Improved Mac support http://www.chemaxon.com/marvin/doc/for-mac-users.html - Signed applets (File Open, Save, and copy/paste support) http://www.chemaxon.com/marvin/doc/signing.html - Full featured MarvinSketch and MarvinView applications can be accessed directly from the web without installation (applying the Java Web Start technology) http://www.chemaxon.com/marvin/jnlp/index.html - CML import http://www.chemaxon.com/marvin/doc/formats.html - Scalable Vector Graphics (SVG) image file generation http://www.chemaxon.com/marvin/doc/images-doc.html - Atom mapping http://www.chemaxon.com/marvin/doc/example-sketch3.5.html - Copy/paste with ChemDraw http://www.chemaxon.com/marvin/doc/datatransfer.html - See more at http://www.chemaxon.com/marvin/doc/changes.html http://www.chemaxon.com/marvin JChem News: - DB2 and PostgreSQL support added - Search using R-group conditions (Markush structures) - New query atom conditions (aliphatic/aromatic, valence, connection count, hydrogen connection count, ring count, smallest ring size) - Detailed guide for structure searching http://www.jchem.com/doc/user/ - See more at http://www.jchem.com/changes.html http://www.jchem.com JKlustor News: - JChem API includes JKlustor http://www.jchem.com/doc/api/ - See more at http://www.jchem.com/changes.html http://www.jchem.com/doc/admin/JKlustor.html The software can be tried/downloaded at http://www.chemaxon.com/products.html Online demos: http://www.chemaxon.com/marvin/demos.html http://www.jchem.com/examples.html Regards, Ferenc -- Dr. Ferenc Csizmadia Managing Director ChemAxon http://www.chemaxon.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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