User talk:ChemSpiderMan

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Contents 1 Hi there 2 Chemistry errors 3 PiHKAL article mistakes 4 Workshop 5 Improvement of ChemSpider article 6 Drugbank 7 Santalol 8 Molecular weight of salts 9 Verification of structures of organometallics 10 CAS validation files 11 Your recent edits 12 Cephalosporin structures 13 Your recent edits

[edit] Hi there

Welcome to Wikipedia :) Thank you for your correction over at Artelinic acid. I look forward to more of your contributions. Best, Fvasconcellos (t·c) 19:29, 15 December 2007 (UTC)

[edit] Chemistry errors

I've gone through all the pages that you noted had chemistry errors, and I have fixed them. I think I've got it all right, but can you double check? Thanks for catching the errors. -- Ed (Edgar181) 15:23, 18 December 2007 (UTC)

[edit] PiHKAL article mistakes

Yeah, that was me. Sorry about those, I'll go through and fix as many as I can (I don't have much time) but thanks alot both for pointing them out and for fixing some of em. --Use the force ^{(Talk * Contribs)} 18:28, 20 December 2007 (UTC)

I am going through ALL drugs and have spent about 50 hours so far looking at them. I don't know how you derived your molecular formula but there are a number of incorrect ones in there and the systematic names are sometimes right and sometimes wrong. I've got to go through a second time as during the process I have learned things I need to reapply back at the beginning so expect to see more edits--ChemSpiderMan (talk) 05:17, 18 January 2008 (UTC)

[edit] Workshop

Hi, I have started a bit of a workshop on {{chembox new}} here, may I invite you to help discuss the different parts of the box? Thanks. --Dirk Beetstra ^{T C} 16:58, 16 January 2008 (UTC)

[edit] Improvement of ChemSpider article

Hello ChemSpiderMan. Thanks for your effort at curating some of Wikipedia's chemistry info. If you have any opinions on how we might improve the ChemSpider article itself, feel free to suggest ideas at Talk:ChemSpider. I have not noticed much commentary on the Talk page in the last few months. People have probably mentioned the WP:COI rules to you. There is no problem in having you add references to the ChemSpider page, because it is harmless to add references. If you have ideas for substantive improvement of the article text, mentioning that on the article's Talk page would be good. I would personally like to see a brief, but clear explanation of exactly how ChemSpider is used, since what we have now is more like a laundry list of databases than a definite story. The idea of ChemSpider seems ambitious, but exactly what you can do with it is not yet clear to me. EdJohnston (talk) 16:32, 17 January 2008 (UTC)

Ed, thanks for the invitation to add/change the content at the ChemSpider page. I saw the early conversations regarding the ChemSpider post so have not made any edits. I did see that there was a need for references so I assumed that posting the reference would be acceptable and am glad to see that it is. Based on our conversation today I would like to suggest some new content for someone else to review and extract for as appropriate to add to the detail regarding ChemSpider. This is a start below but I welcome any additional thoughts.

I have moved the article here for comments based on Beetstra's comments below.--ChemSpiderMan (talk) 12:43, 18 January 2008 (UTC)

Applied some changes. Can the current main-space article be copied to a sandbox, where you can work on it together with other editors, and then another, uninvolved editor can copy it over the mainspace article later when deemed OK? For example here: User:ChemSpiderMan/ChemSpider or here: User:ChemSpiderMan/Sandbox?

Some remarks, try to avoid inline external links, that is frowned upon (though not strictly forbidden), but people will get there via the 'official homepage' link when they need it, such inline links may seem 'promotional'. Secondly, please format wikilinks within two square brackets (but I guess you wrote this 'off site'). Hope this helps. --Beetstra (public) (Dirk Beetstra^{T C} on public computers) 12:29, 18 January 2008 (UTC)

The article is now in the sandbox here for collaboration--ChemSpiderMan (talk) 12:43, 18 January 2008 (UTC)

[edit] Drugbank

FYI, you may be interested in this. Walkerma (talk) 16:32, 18 January 2008 (UTC)

yes, I read the paper on their latest release when I was preparing a review article on Public Chemistry Databases. It's a good database..they do a great job.--ChemSpiderMan (talk) 16:50, 18 January 2008 (UTC)

[edit] Santalol

Thanks for fixing the IUPAC name. When the structure is a bridged-cyclic, I have no clue on how to do the IUPAC. My only option is to copy it from Merck. It does not surprise me that since my 9th ed. of Merck, the naming convention might have changed a bit. You might check to make sure that its correct in β-Santalol as well. BTW I will be adding to these stubs this weekend with a sentence or two about the various stereo-isomers of these. Karl Hahn (T) (C) 15:31, 24 January 2008 (UTC)

I posted a name for beta-santalol for you...please check. Thanks--ChemSpiderMan (talk) 18:39, 24 January 2008 (UTC)

Hello Antony. I'm still thinking how best to expand the ChemSpider article, and this problem with clarifying the correct terminology for β-Santalol might be a good illustration to use. I realize that Wikipedia can't serve as a user guide, but a dry listing of all the chemical databases available doesn't give our reader much insight for what's really happening. Does someone learn a lot by searching for 'santalol' in ChemSpider? How does it compare with what they could find out from other databases? Does ChemSpider tell you more than the Merck Index would? What about the Chemical Abstracts Service? EdJohnston (talk) 18:54, 24 January 2008 (UTC)

I think a better example of "learning a lot" can come from, for example, cocaine...here. I am taking you directly to the spectral data for cocaine. Another example might be Quesnoin here. Scroll to the bottom. This is value added on top of the structure record itself. ChemSpider is fast becoming a place for people to find structures for validation and their are efforts made to curate data there and then migrate it back to Wikipedia. This is an old post but might help in explaining how it is used? —Preceding unsigned comment added by ChemSpiderMan (talk • contribs) 24 January 2008

Not sure how the Quesnoin entry compares to what is available from others. I'm wondering how to fill in a table that tries to compare the offerings of the different chemical databases. (ChemSpider can offer spectra in some cases, which is useful). In a comment above you mention writing a review article. Maybe as part of that review you are collecting some info we could present here in a table in Wikipedia. EdJohnston (talk) 03:51, 25 January 2008 (UTC)

Ed..in terms of a comparison with other databases I will consider for example a comparison with eMolecules, PubChem, ChEBI, DTP, DSSTox, NCI etc..I can provide links if you need them. I won't compare with Wikipedia right now since all the others are not encyclopedias while WP is yet all the others are chemically intelligent informatics solutions (structure searching etc.). So, with that in mind I'll list unique capabilities/status. Maybe useful? There are individual components of this list available on different sites but no such aggregate elsewhere that I am aware of.

1) Largest number of unique structures online (I think) until we handed the dataset to PubChem to deposit. 2) Online predictions for PhysChem properties, converting names to structures, converting formats such as InChI/SMILES etc. 3) Online curation of names, identifiers to purify the data with crowdsourcing support 4) Online deposition of multiple forms of analytical data associated with a structure (NMR, MS, IR, raman...) 5) Online deposition of single structures, batches of structures and structure-property pairs to support Open notebook Science 6) Integrated text searching of Open Access literature 7) Largest online set of 3D optimized chemical structures as of today (http://www.chemspider.com/blog/millions-of-pre-optimized-3d-structures-now-deposited-on-chemspider.html) 8) Web services to allow integration to third parties for searching, format conversion etc. (http://www.chemspider.com/blog/new-web-services-demo-pages-and-visual-studio-example-code.html). I don't think a lot of these fit into an encyclopedic article but I hope I am giving "distinguishing features" that might be of use? --ChemSpiderMan (talk) 06:57, 25 January 2008 (UTC)

[edit] Molecular weight of salts

I notice this blog posting from April 30, 2007. Can you comment on whether the stated issue about a possible error in the ChemSpider information regarding calcium carbonate has been resolved? Thanks, EdJohnston (talk) 20:34, 24 January 2008 (UTC)

The bug in the beta release was fixed within about 3 days as I recall . You can see the information here--ChemSpiderMan (talk) 20:42, 24 January 2008 (UTC)

[edit] Verification of structures of organometallics

Yes I am very happy to help with this..let me know how you see this working, I have not been involved with the organics. I will go and have a look at your web site as it is not one I have had occasion to use. Cheers!--Axiosaurus (talk) 17:32, 25 January 2008 (UTC)

[edit] CAS validation files

I don't get asked for a password anymore, but now I get a "file not found" error for the files containing structures 51 to 150. --Itub (talk) 15:23, 6 February 2008 (UTC)

Another edit made.....try again now --ChemSpiderMan (talk) 01:21, 7 February 2008 (UTC)

[edit] Your recent edits

Hi there. In case you didn't know, when you add content to talk pages and Wikipedia pages that have open discussion, you should sign your posts by typing four tildes ( ~~~~ ) at the end of your comment. If you can't type the tilde character, you should click on the signature button located above the edit window. This will automatically insert a signature with your name and the time you posted the comment. This information is useful because other editors will be able to tell who said what, and when. Thank you! --SineBot (talk) 00:58, 19 May 2008 (UTC)

[edit] Cephalosporin structures

Hi Antony. I see you've been checking the stereochemistry on the cephalosporin structures, and assigning proper IUPAC names for them. The thing is, I personally checked each of them and the structures actually do appear to match the stereochemistry, at least using the ACD name generator—am I missing something? Thank you again for your massive curation efforts, and please know that I, for one, am wholeheartedly committed to making sure each and every one of my structures is accurate :) Fvasconcellos (t·c) 17:01, 25 May 2008 (UTC)

[edit] Your recent edits

Hi there. In case you didn't know, when you add content to talk pages and Wikipedia pages that have open discussion, you should sign your posts by typing four tildes ( ~~~~ ) at the end of your comment. If you can't type the tilde character, you should click on the signature button located above the edit window. This will automatically insert a signature with your name and the time you posted the comment. This information is useful because other editors will be able to tell who said what, and when. Thank you! --SineBot (talk) 22:44, 25 May 2008 (UTC)