Chemistry Template‑class

This template is within the scope of WikiProject Chemistry, a collaborative effort to improve the coverage of chemistry on Wikipedia. If you would like to participate, please visit the project page, where you can join the discussion and see a list of open tasks.ChemistryWikipedia:WikiProject ChemistryTemplate:WikiProject ChemistryChemistry Template This template does not require a rating on Wikipedia's content assessment scale.

This current discussion is about format, layout, content (parameters), and application howto of the Chemical infoboxes. Discussion older than several months, and now outdated, are archived. Planning and progress of implementation of these infoboxes to the numerous articles is discussed and (where possible) organized in the Chemicals WikiProject, part of the Chemistry WikiProject.

All CAS numbers link to http://emolecules.com, which appears to be an ad-driven listing of chemical suppliers, completely unrelated to CAS. I don't think Wikipedia should drive traffic from all our chemistry articles to such a site without a very good justification. Was such a justification given when those links were first installed? AxelBoldt (talk) 19:32, 27 November 2007 (UTC)[reply]

Those links come from the {{Chembox CASNo}} template. DMacks (talk) 19:44, 27 November 2007 (UTC)[reply]

I have changed it to PubChem. Сасусlе 16:41, 12 January 2008 (UTC)[reply]

I am not sure if I support that change, PubChem is not fully complete, and does not supply for a type of linkfarm as eMolecules does. Moreover, PubChem is linked from their own field, 'pubchem'. AFAIK there is no other site like what eMolecules delivers. But I'd like to hear some more input on this. --Dirk Beetstra ^{T C} 17:18, 12 January 2008 (UTC)[reply]

I do not think that coverage is a big problem as almost all Wikipedia compounds are in PubChem. The problems I noticed were related to polymers and complex compounds, the absence of a documented CAS filter in PubChem, leading to false hits, and the absence of and database supplier crosslinks. PubChem is linked to from the emolecules results page, so I tend to change it back, even if I do not like the commercial nature of that site. Сасусlе 18:33, 12 January 2008 (UTC)[reply]

What I meant was that I do not like the nature and set up of PubChem, the links they provide are not complete, selected literature, but not into the documents themselves, etc. What eMolecules offers is more broad, it links to commercial suppliers (a good source of information about compounds), it links to pubchem and other literature databases. I think that for now eMolecules is a good one for CAS (a good linkfarm), even for the commercial part of eMolecules (as long as their information is unbiased). I do see the point of AxelBoldt that it drives traffic away to a commercial site, but since there is no good alternative (except for not providing the information at all, with the follow up of biased links or linkfarms in the external links sections, since there are many suppliers for most chemicals), this is fine for now. --Dirk Beetstra ^{T C} 19:01, 12 January 2008 (UTC)[reply]

I have changed it back to emolecules. Сасусlе 04:21, 13 January 2008 (UTC)[reply]

Has any thoughts been given to including the HMIS Color Bar? I know in my lab, we pay more attention to the HMIS over the NFPA diamonds. —MJCdetroit (talk) 16:09, 5 December 2007 (UTC)[reply]

I am in the process of systematically comparing the data in the infoboxes. Is there systematization of the units (e.g. g/cm^3) either in the actual units used or the syntax used to represent them? Petermr (talk) 23:32, 6 December 2007 (UTC)[reply]

Generally, g/mL for liquids and g/cm^3 for solids, though some liquids are quoted in g/cm^3 as well. There is some use of kg/m^3, but that is rare. --Rifleman 82 (talk) 12:18, 9 December 2007 (UTC)[reply]

There are the WP:MOSNUM and the Wikipedia:WikiProject Chemicals/Style guidelines, which clearly make you write 100 g/cm³ and −10 °C (for 100 g/cm³ and −10 °C). Note that there are bots and editor tools which replace ° with the unicode ° symbol. Wim van Dorst (talk) 20:59, 31 December 2007 (UTC).[reply]

I am interested in extracting the data in the infoboxes in a semantic manner. Given that the data are added into to templates is there a way of accessing these templates for the data? Scraping the HTML leads to several problems. Petermr (talk) 23:32, 6 December 2007 (UTC)[reply]

Screen-scraping is strongly discouraged, but the database is freely downloadable. (See Wikipedia:Database download.) You can then run a SQL query to identify the records containing the infoboxes, and then use regular expressions to parse out the needed fields. --Arcadian (talk) 01:26, 7 December 2007 (UTC)[reply]

thanks very much. I would prefer the XML dump - do you know how large it is? I presumably have to filter out the molecule from that. Petermr (talk) 11:04, 9 December 2007 (UTC)[reply]

Could we add a field for triple point? I tried to but screwed it up. Furmanj (talk) 16:44, 19 December 2007 (UTC)[reply]

Please add the property Coefficient of thermal expansion. Uiteoi (talk) 09:55, 22 April 2008 (UTC)[reply]

Please add a property for Specific Heat Capacity or Specific Heat in J Kg^-1 K^-1 -- 10:36, 22 April 2008 (UTC)

There is already a Heat Capacity property in the Thermo-chemistry section but heat capacity relates to an object and not to a material and therefore which unit is J K^-1 -- Uiteoi (talk) 10:36, 22 April 2008 (UTC)[reply]

The heat capacity property actually refers to "molar specific heat capacity" according to Template:Chembox HeatCapacity. Molar specific heat capacity is only one sub-unit among others (kg, g) used to represent the amount of material. -- Uiteoi (talk) 12:59, 22 April 2008 (UTC)[reply]

After looking at the pages referring to the heat capacity template (only 2 at the time), I found that contributors have always been referring to "specific heat capacity" and since no page was referring to "molar specific heat capacity", I decided to change the template to reflect this actual usage. Another option might have been to modify the pages but this would have required to calculate the molar heat capacity which contributors are not supposed to do. -- Uiteoi (talk) 12:59, 22 April 2008 (UTC).[reply]

You could have calculated if you had wished to, we regularly calculate our own molar masses etc., if only to check the results! Specific heat capacity and molar heat capacity are two separate concepts but, as you point out, the only uses of this template are for specific heat capacity and so I have left your changes. Physchim62 (talk) 19:02, 22 April 2008 (UTC)[reply]

Please add a field for WLN. 82.207.115.213 (talk) 15:12, 5 May 2008 (UTC)[reply]

I am interested in extracting the information from infoboxes and putting it under RDF and CML. This is motivated in part by DBPedia's demo that WP can evolve as a machine-parsable knowledgebase as well as a human-readable encyclopedia. I appreciate that there have been more than one generation of infobox and have read {{chembox new}} and some of the subsequent links. I have posted an initial example of a WP molecule in RDF at [1]. The information was taken from the XML representation of the information. I have a number of questions - please forgive the rather long list and also my ignorance of current WP activities or practice:

• are there other activities in creating semantic chemistry for or from WP that I need to know about?
• is there a BNF or software for parsing the Chemistry infobox - ideally into RDF or XML? If not I'll probably end up writing one
• is there any check on the syntax of the information submitted in a field? if so does the contributor get an error flag?
• what is the policy on scientific units? To conform to a controlled vocabulary?
• what is the range of allowed characters and character encoding. Even in the XML I have encountered many characters outside the ASCII (32-127) range and many outside ISOLatin-1. Unless the encoding is given these can cause problems.
• what percentage of infoboxes are in the new format and is there a policy for converting old ones to new ones?
• if data are available elsewhere is it possible to add them automatically to WP by creating infobox entries.

Petermr (talk) 16:25, 31 December 2007 (UTC)[reply]

Hi Peter, interesting lead. Would you please be so kind as to explain what RDF, CML, and BNF actually mean? Wim van Dorst (talk) 17:12, 31 December 2007 (UTC).[reply]

My mistake - sorry. They all have WP entries:

• Resource_Description_Framework perhaps best seen here as the basis for the Semantic Web. By creating all the chemistry in RDF we get a completely semantic collection. This means that there are many pieces of software that can process it already.
• Chemical Markup Language (CML). Chemistry represented in XML. This allows molecules, properties, reactions, spectra and crystallography to be formally encoded and therefore machine-parsable. At the risk of being immodest it would be a great thing if chemical data in WP were in CML.
• Backus–Naur_form BNF. A formal description of syntax that allows the automatic generation of parsing software. I assume that the infobox syntax has a BNF somewhere. At present I am guessing what the syntax is and how to parse it.

More generally I think that the data in WP could be very important. I have already gone on public record as saying that I think WP chemistry will start to become the de facto standard for undergraduate chemical reference, at least for common compounds. Petermr (talk) 17:38, 31 December 2007 (UTC)[reply]

Hi Peter, this explains it well. For the machine-readable chemical wikipages, people are currently introducing InChI coding into the chembox. There's even a nifty thing in there to make it now show when you don't want it (they tend to be over-long). I presume that INCHI would be the thing you'd be looking for. And for promoting Chemistry on Wikipedia, you definitely need a word with dr Walker, who have given presentations in the real world promoting exactly that! Wim van Dorst (talk) 19:44, 31 December 2007 (UTC).[reply]

Thanks very much, Wim. It's actually EVERYTHING in the infobox that I want (not just the InChI). Appearance, physical properties, etc. So, for example RDF allows you ask questions like "give me all compounds that are yellow and melt over 200 Celsius". I mailed Martin recently but it's holiday time... The technical questions are probably general WP-technology ones and I don't know who the Template experts are in chemistry. In principle it should be possible to extract all the chemistry automatically. A bonus is that this will automatically detect errors in syntax (and possibly in values - e.g. a constraint that Mpt must be less than Bpt can be checked).Petermr (talk) 19:54, 31 December 2007 (UTC)[reply]

Along these lines, I've written a python program to extract wiki pages with chembox new on them, and another to extract the chemboxes from these pages so I can extract density information. FWIW, there were 3553 entries as of mid-March 2008, of which about 1600 have values entered for density. My density parser is not very clever, and I've edited a number of the wikipedia entries to fill in the gaps. It won't be enough for a complete RDF converter, but it is a start. [PAK] 69.140.172.225 (talk) 03:08, 29 March 2008 (UTC)[reply]

Thanks a lot! I'll email some interested parties. Walkerma (talk) 04:24, 29 March 2008 (UTC)[reply]

extractchem.py:

"""
Extract all pages from enwiki-latest-pages-articles.xml.bz2
containing "{{chembox new", printing them to stdout.
For the 3.6 Gb compressed wiki database of March 2008, this
operation takes 100 minuits on a 2GHz pentium, yielding 3663
pages, 1653 of which have density information.
""" 

import bz2

def next_page(file):
    # Skip header
    while True:
        line = file.readline()
        if line.startswith("  <page>"): break
        if line == "": return []

    # Read page
    page = line
    has_chembox = False
    while True:
        line = file.readline()
        if "{{chembox new" in line.lower():
            has_chembox = True
        page += line
        if line.startswith("  </page>"): break
    return page,has_chembox

def process_file(ifile, ofile):
    while True:
        page, has_chembox = next_page(file)
        if page == []: break
        if has_chembox:
            print >>ofile, "".join(page),

ifile = bz2.BZ2File('enwiki-latest-pages-articles.xml.bz2')
ofile = open('chempages.xml','w')
process_file(ifile,ofile)

processchem.py

# -*- coding: utf-8 -*-
# This program is public domain
"""
Process chemical pages from wikipedia.

Usage:
   wget http://download.wikimedia.org/enwiki/latest/enwiki-latest-pages-articles.xml.bz2
   python extractchem.py
   python processchem.py

The first command downloads the latest wikipedia dump.  At 3.5+ Gb, this takes
an hour or more.  The next command extracts chembox articles from the dump.
This takes 1.5+ hours.  The third command extracts the chembox entries and
looks at the density field.  This is quick, but you will need to change it
frequently to account for variation in human input.
""" 

import re
from xmlescape import xmlunescape


title_matcher = re.compile("<title>(.*)</title>")
def find_chembox(page,title):
    """
    Extract a chembox from the wiki page.
    """
    # Skip to start of <text> block
    text = page.find("<text")
    # Skip to start of chembox within <text>
    start = page.lower().find("{{chembox new",text)
    if start < 0: raise ValueError("Missing chembox in "+title)
    k = start+13

    # We are starting with a nesting level of 1.  Go until the end of the
    # page or until nesting level reaches zero.
    nesting = 1
    while True:
        if k >= len(page):
            # If we reach the end of the page, then we are missing }}
            raise ValueError("Mismatched {{Chembox new ... }} in "+title)
            return ""
        elif page[k:k+2] == "{{":
            # Increase nesting level on {{
            nesting += 1
            k += 2
        elif page[k:k+2] == "}}":
            # Decrease nesting level on }}
            # If nesting level reaches zero we are at the end of the box
            nesting -= 1
            k += 2
            if nesting == 0:
                chembook_end = k
                return page[start:k]
        elif page[k:].startswith("<!--"):
            # Skip escaped XML comment
            k = page.find('-->',k+4)
            if k < 0:
                raise ValueError("Mismatched <!--  ... --> in "+title)
        else:
            # Default is move to next character.
            k+=1

def next_page(file):
    """
    Get the next title/chembox
    """
    # Skip header
    while True:
        line = file.readline()
        if line.startswith("  <page>"): break
        if line == "": return None,""

    # Read page
    lines = [line]
    while True:
        line = file.readline()
        lines += [line]
        if line.startswith("  </page>"): break

    # Convert to a long string
    page = "".join(lines)
    match = title_matcher.search(page)
    title = match.group(1)
    chembox = find_chembox(page,title)
    chembox = xmlunescape(chembox.decode('UTF-8'))
    return title,chembox

density_matcher = re.compile(r"\|\s*[Dd]ensity\s*=\s*([^|]*)\s*\|")
def find_density(chembox,title):
    match = density_matcher.search(chembox)
    if not match: return None,""

    # Convert spaces
    density = match.group(1)
    for form in [" "," "]:
        density = density.replace(form," ")

    # Regularize units
    for form,becomes in [("·"," "),
                         (u"·"," "),
                         ("−","-"),
                         (u"−","-"),
                         (u"³","<sup>3</sup>"),
                         (u"°",""),
                         ("°"," "),
                         ]:
        density = density.replace(form,becomes)
    
    for form in [
                 "kg/dm<sup>3</sup>",
                 "kg dm<sup>-3</sup>",
                 "kg.dm<sup>-3</sup>",
                 "kg/dm^3","kg/dm3",
                 "kg/L", "kg/l",
                 "kg l<sup>-1</sup>",
                 ]:
        density = density.replace(form,"#mL")#"g/cm**3")

    for form in [
                 "mg/cm<sup>3</sup>",
                 "mg cm<sup>-3</sup>",
                 "mg.cm<sup>-3</sup>",
                 "g/L","g/l",
                 "g L<sup>-1</sup>",
                 "g.L<sup>-1</sup>",
                 "g/dm<sup>3</sup>",
                 "g dm<sup>-3</sup>",
                 "g.dm<sup>-3</sup>",
                 "kg/m3",
                 "kg/m<sup>3</sup>",
                 "kg m<sup>-3</sup>",
                 "kg m-3",
                 "kg.m<sup>-3</sup>",
                 ]:
        density = density.replace(form,"#L")#"g/L")

    for form in [
                 "g/cm<sup>3</sup>",
                 "g cm<sup>-3</sup>",
                 "g.cm<sup>-3</sup>",
                 "g/cm^3","g/cm3","g/cc",
                 "g/mL", "g/ml",
                 "g ml<sup>-1</sup>",
                 ]:
        density = density.replace(form,"#mL")#"g/cm**3")
    density = density.strip()

    # If empty return None
    if density == "": return None,""
    #print density,"===",title#,match.group(1).strip()

    # Split into density/caveat
    endvalue = density.find(' ')
    if endvalue>0:
        value = density[:endvalue].strip()
        caveat = density[endvalue+1:].strip()
    else:
        value = density
        caveat = ""

    # Missing density?
    if value in ["-","?"]:
        return None,caveat

    # Floating point density?
    try:
        return float(value),caveat
    except:
        pass

    # European decimal point ','?
    try:
        return float(value.replace(',','.')),caveat
    except:
        pass

    # Value range?
    try:
        lo,hi = value.split('-')
        return (float(lo)+float(hi))/2,density
    except:
        pass

    # Unknown
    print title,"unparsed density   -->   ",density
    return None,density
    

def process_file(file):
    while True:
        try:
            title,chembox = next_page(file)
        except ValueError,msg:
            print msg
        else:
            if title == None: break
            density, caveat = find_density(chembox,title)
            #if density != None: print title,density,'::',caveat

file = open('chempages.xml','rU')
process_file(file)

xmlescape.py:

# Author xmlescape: Gabriel Genellina
# Author xmlunescape: Leif K-Brooks, based on work by Aaron Swartz
# Source http://www.thescripts.com/forum/thread594350.html
# This version is modified from the original.
"""Escape special xml characters in a text string"""

from htmlentitydefs import codepoint2name,name2codepoint
import re

unichr2entity = dict((unichr(code),u'&%s;'%name) 
    for code,name in codepoint2name.iteritems() if code !=38)

def xmlescape(text,d=unichr2entity):
    """xmlstr = xmlescape(str)
    Convert text into a form suitable for inclusion in an XML file,
    with characters such as '&' replaced by &
    """
    if u"&"in text:
        text = text.replace(u"&",u"&")
    for key,value in d.iteritems():
        if key in text:
            text = text.replace(key,value)
    return text

def _replace_entity(m):
    """regular expression character replacement function for xmlunescape.
    """
    s = m.group(1)
    if s[0] == u'#':
        s = s[1:]
        try:
            if s[0] in u'xX':
                c = int(s[1:], 16)
            else:
                c = int(s)
            return unichr(c)
        except ValueError:
            return m.group(0)
    else:
        try:
            return unichr(name2codepoint[s])
        except (ValueError, KeyError):
            return m.group(0)

_entity_re = re.compile(r"&(#?[xX]?(?:[0-9a-fA-F]+|\w{1,8}));", re.UNICODE)
def xmlunescape(s):
    """str = xmlunescape(xmlstr)
    Replace XML entities with original ISO characters.
    """
    return _entity_re.sub(_replace_entity, s)


if __name__ == "__main__":
    s = "<>&;"
    xmls = xmlescape(s)
    uns = xmlunescape(xmls)
    print "%s => %s => %s"%(s,xmls,uns)

The standard style on Wikipedia is to avoid unnecessary capitalisation: see Wikipedia:Manual of Style (capital letters). So "Material Safety Data Sheet" should become "Material safety data sheet". It's already capitalised this way in the main article (Material safety data sheet). The only reason I don't do this myself is lack of time to deal with the consequent broken links. Hairy Dude (talk) 15:53, 6 January 2008 (UTC)[reply]

Interesting…I've usually seen it written with Title Capitalization (and I've never seen it abbreviated as "msds"). Pinging Talk:Material safety data sheet. DMacks (talk) 16:12, 6 January 2008 (UTC)[reply]

I've generally seen it used in title capitalization, and that's how I've written it for some 30 years. But I am less concerned about how it is written out in full that I am as an initialization. As an initializaiton it is always written in caps, as MSDS. —Preceding unsigned comment added by Pzavon (talk • contribs) 01:43, 7 January 2008 (UTC)[reply]

Hi all, since 2005, we formally use the wikitable formatted {{chembox}}. Approximately a year ago, the {{chembox new}} was developped for transcluded instead of substituted tables. During 2007, several problems with the transcluded were solved, and overall it was well enhanced, up to the point that last November quietly the old template was adjusted to work for the new template (Thanks, Dirk, PC). I have not been including many chemboxes in new articles recently, but on the whole I have the impression that all practical problems with the {{chembox new}} have now been solved. That would now allow the discussion to formally move away from the old-style to the new-style, including updating the project page. Any comments? Wim van Dorst (talk) 17:01, 6 January 2008 (UTC).[reply]

I strongly support this. --Arcadian (talk) 01:55, 7 January 2008 (UTC)[reply]

Can we make a change to chembox to replace 'Molecular formula' with 'Chemical formula'? I have been looking at the lead(II) nitrate article, and every time I see Pb(NO₃)₂ next to 'molecular formula' I grumble - no molecules in lead(II) nitrate, after all. EdChem (talk) 14:50, 12 January 2008 (UTC)[reply]

Hi Wim, I guess you missed the major sweep performed by Rifleman 82 (well, his bot, chem-awb), which has replaced many, many {{chembox}}es with {{chembox new}}s. Formally chembox is now 'obsolete', though there seems to be a problem in removing it altogether, which is something PC and I have looked into. There are still some old chemboxes there, which will have to be done by hand (some contain formatting which could not be caught automatically, some have strange fields, and there are probably also some that we did not find).

Re EdChem, you are right, I guess that has to be changed, feel free to edit these templates, only the top templates are protected because they are quite sensitive, intricate and transcluded to many pages (see , it should be in there.

Hope this helps. --Dirk Beetstra ^{T C} 15:05, 12 January 2008 (UTC)[reply]

{{Chembox new}} has been stable for at least 18 months now, with one exception linked to a change in the documentation. It can be expanded beyond my original plans (and has been, thanks to all involved), but the basisc structure has been thoroughly tested. As Dirk mentions, many chemboxes have already been automagically converted: I'm waiting for info as to which need more delicate attention or greater community input. The box we have on xylene, for example, cannot be converted into the new format. Physchim62 (talk) 16:00, 12 January 2008 (UTC)[reply]

Please could somebody then update Wikipedia:Chemical_infobox. Сасусlе 16:24, 12 January 2008 (UTC)[reply]

I believe there are about <1000 entries left to be fixed, but AWB doesn't seem to be working for quite a while. Let me try again, to finish them all. --Rifleman 82 (talk) 01:53, 13 January 2008 (UTC)[reply]

I've done a final run to clear the 400 or so remaining. There are 89 left which require hand coding. See the remaining worklist: [2] Help would be appreciated! --Rifleman 82 (talk) 02:06, 14 January 2008 (UTC)[reply]

Is The Presidents (song) actually supposed to be on that list, or is it a mistake? ~XarBioGeek (talk) 02:20, 14 January 2008 (UTC)[reply]

There are a few strange articles such as Muhammed which transclude our header. I removed the few I saw, but I must have missed this one. You can ignore it. I'll remove it by hand now. --Rifleman 82 (talk) 02:29, 14 January 2008 (UTC)[reply]

It appears that the template automatically creates a link for pKb and points to Acid_dissociation_constant.

I didn't find that link to be helpful.

I clicked the "Basicity" link in the table of properties here Sodium_hydroxide. It took me to Acid_dissociation_constant, where the word "basicity" appears only once -- and without definition.

I was familiar with pH, but not pKa or pKb.

My suspicion as to the meaning of "basicity" was encouraged here:

• http://en.wikipedia.org/wiki/Basicity#Bases_and_pH

where the word appears only twice, but contains this:

pKa + pKb = 14

Which, when combined with this:

• http://en.wikipedia.org/wiki/Acid_dissociation_constant#Usage

leads to the (perhaps erroneous) conclusion that, except for strong bases (which Sodium_hydroxide may or may not be):

pH + pKb ≈ 14

That was a long way around to come to an uneasy conclusion.

And pH is a quantity for an aqueous solution. Can a solid have a pKb value? Is the pKb value of -2.43 for Sodium_hydroxide at the point of maximum Solubility in water (111 g/100 ml at 20°C)? If so, it might helpful to note that the tabulated pKb value is given for the point of tabulated maximum solubility (which is temperature-dependent). -Ac44ck (talk) 18:29, 8 January 2008 (UTC)[reply]

I think it would be helpful if you included an explanation of how to manage the pictures (i.e. ImageFileL1 vs ImageFileR1), as I was unable to convert an older chembox template's layout to this one without an extensive search for an example. XarBiogeek (talk) 22:24, 13 January 2008 (UTC)[reply]

That information is in the documentation of {{chembox new}}, the older chembox should be replaced with that template, if possible. Hope this helps. --Dirk Beetstra ^{T C} 16:43, 16 January 2008 (UTC)[reply]

After a discussion on IRC I see that some things in the {{chembox new}} have to be changed, especially regarding the identifiers and probably everything with a unit. I set up a workshop here: Wikipedia:Chemical_infobox/Workshop, feel free to add and/or comment there, or on the talkpage. --Dirk Beetstra ^{T C} 16:42, 16 January 2008 (UTC)[reply]

I have just noticed that where we have "ImageName" in the chem box, hover (cursor over image and wait!) on the image displays the literal "ImageFile" rather than "ImageName". Sulfur hexafluoride is an example.Axiosaurus (talk) 11:05, 19 January 2008 (UTC)[reply]

The above was recorded using Firefox- in IE7 hover on image gives no display.--Axiosaurus (talk) 09:05, 21 January 2008 (UTC)[reply]

Thanks for noting this. I made some changes, I now did include the caption parameter in the fields. Could you have another look, I am using Opera/popups, which result in me not seeing a caption at all. It may just not work this way, though. --Dirk Beetstra ^{T C} 09:30, 21 January 2008 (UTC)[reply]

In Firefox now get {{{Name}}}. In IE7 still get nothing--Axiosaurus (talk) 10:49, 21 January 2008 (UTC)[reply]

That is curious .. getting closer, apparently .. I'll have a second look later. Thanks! --Dirk Beetstra ^{T C} 10:53, 21 January 2008 (UTC)[reply]

Now works OK in Firefox- including for left and right images! Well done! --however IE7 -still nothing displays.--Axiosaurus (talk) 17:02, 21 January 2008 (UTC)[reply]

Oh yeah, I repaired that as well .. :-) .. typo in one of the parameters. That it does not work in IE may be a problem with IE's interpretation. I also played with the width of the box, but it seems I can not force the width to a certain width, only to a minimum width. Still have to try some things there. --Dirk Beetstra ^{T C} 18:29, 21 January 2008 (UTC)[reply]

Trying to replace silver bromide chembox. Dielectric constant is quoted --only field I cannot find a sensible home for. Help! Don't know what I am doing enough to add it. --Axiosaurus (talk) 19:29, 22 January 2008 (UTC)[reply]

Modernists call this relative static permittivity - if it isn't lurking somewhere where I can't find it then I think we need to decide a) whether to add it and then b) what we call itAxiosaurus (talk) 11:56, 23 January 2008 (UTC)--Axiosaurus (talk) 11:56, 23 January 2008 (UTC)[reply]

Hi Axio, thanks for your great help with the hand-coding! I'm sorry I've not been able to help much, due to my day job. But next week I'll be much more free and I'll help you clear the remainder of the list!

With regard to the dielectric constant - if it doesn't seem to fit any of the fields, just leave it in the <!-- --> . --Rifleman 82 (talk) 14:15, 23 January 2008 (UTC)[reply]

Done.--Axiosaurus (talk) 18:28, 23 January 2008 (UTC)[reply]

It should be included in the "Properties" module, along with the temperature for which we quote it (many important solvents hve large chenges of dielectric constant with temperature). Physchim62 (talk) 16:11, 27 January 2008 (UTC)[reply]

I had a related problem a few days ago. We need custom fields for which we can define the place, the title string, and the content. Please could somebody implement and documentat this. Thanks, Сасусlе 16:31, 27 January 2008 (UTC)[reply]

Could someone add the field InChIKey to {{Chembox Identifiers}}? It should fit with {{Chembox InChIKey}}, which is needed as a (short and minor) test on the presentation of InChIs. Physchim62 (talk) 16:14, 27 January 2008 (UTC)[reply]

Please edit the template to say "Formula" or "Chemical formula" instead of "Molecular formula". Many substances are not molecules, as has been mentioned before. I'd be bold and do it but the page is protected. --Itub (talk) 10:32, 19 February 2008 (UTC)[reply]

Would there be any objections to switching Template:Chembox new to use class="infobox"? --MZMcBride (talk) 16:43, 22 February 2008 (UTC)[reply]

What happens when you do that? --Rifleman 82 (talk) 17:41, 22 February 2008 (UTC)[reply]

It would change it to be more consistent with other infoboxes. See example code. --MZMcBride (talk) 19:15, 22 February 2008 (UTC)[reply]

Are you talking about aesthetic changes - a white border around each box? Does it solve the bunched-up [edit] tags? Is it possible for you to pick a real article, say hydrochloric acid and do your thing on your sandbox? I was talking to the other wikichem editors on #wikichem, and we're not quite familiar with what you hope to achieve. --Rifleman 82 (talk) 19:46, 22 February 2008 (UTC)[reply]

The code is here (from MediaWiki:Common.css):

.infobox {
    border: 1px solid #aaa;
    background-color: #f9f9f9;
    color: black;
    margin-bottom: 0.5em;
    margin-left: 1em;
    padding: 0.2em;
    float: right;
    clear: right;
}

The current class is "toccolours", which only works in monobook skins: there is also a great deal of specified style at the top of {{chembox new}}, some of which would become unnecessary if we changed css-styles. Physchim62 (talk) 14:16, 24 February 2008 (UTC)[reply]

Is there any way to change the size of the chembox, so that the maximum width is the size of the picture. In a lot of cases the smiles and IUPAC name are bigger than the image and the article itself is squeezed to the left. -- Panoramix303 (talk) 12:51, 8 March 2008 (UTC)[reply]

Up till now we have not been able to do that. It would indeed be great if we could set either a width for the box, or force it in another way. --Dirk Beetstra ^{T C} 14:54, 16 March 2008 (UTC)[reply]

This seems to be a browser problem… fixing the box width works well for some browsers but not for others. This has been a problem for a long time, and we are trying to find fixes for it. Physchim62 (talk) 16:31, 19 March 2008 (UTC)[reply]

Agreed, I've run into a similar problem where IUPAC names are so large they run off the page. Such coding would be helpful in preventing this. --Rkitko ^(talk) 20:46, 24 March 2008 (UTC)[reply]

Interwiki [[fi:Malline:Yhdiste]] should be added to Template:Chembox new. Ty, George Esayas (talk) 14:45, 16 March 2008 (UTC)[reply]

Done. Thanks! --Dirk Beetstra ^{T C} 14:53, 16 March 2008 (UTC)[reply]

Does anyone have a good example of how the `SolubleOther` field is used? « D. Trebbien (talk) 20:25 2008 March 16 (UTC)

Benzoic acid « D. Trebbien (talk) 20:35 2008 March 16 (UTC)

It seems, in accordance with WP:Verifiability, that chemical infoboxes should have a clear set of citations for data. There's a link saying "disclaimer and references" at the bottom, leading to Wikipedia:Chemical infobox, but that leaves a little to be desired. There aren't any proper citations, and it's a Wikipedia: namespace page, which means it isn't treated as a proper article. I wonder if anything could be done about this to improve the appearance of verifiability. Maybe if the "disclaimer and references" link was split into two links:

1. Help for editors, which could go to this page, and
2. A hidden box that says [show] which would expand into a list of references. Or maybe if the template itself had an option to include some standard <ref> entries (with template syntax you could include which source the info came from). I know it's mostly considered "common knowledge" but when you have so much numeric data it's good form to have a source listed. —Werson (talk) 00:16, 31 March 2008 (UTC)[reply]

I agree that we need to include citations for data in the infoboxes - I try to add it whenever I can. There is a field for a reference (see arabitol, for example), which can be used if there is a single source for the data in the infobox. If there are citations for data in specific fields, usually a normal reference can be added right after the data - most fields will accept text. -- Ed (Edgar181) 11:51, 31 March 2008 (UTC)[reply]

That works! —Werson (talk) 18:07, 31 March 2008 (UTC)[reply]

I note that the chembox doesn't correctly handle cases where a melting or boiling point is entered as a range to indicate that the exact value is uncertain (see for example the article on Hexachlorobutadiene. Looking at the calculated values for kelvins, it seems that the range is being interpreted as a subtraction sum as the m.p. kelvin figure given corresponds to +5 degrees C. The Fahrenheit figure is even further out.
Can we enhance the infobox to cope with this ? An alternative would be to have a flag somewhere indicating that the figure is approximate - thoughts anyone? Kiwi137 (talk) 13:26, 28 April 2008 (UTC)[reply]

It can, in these cases not MeltingPtC/BoilingPtC should be used, but the plain MeltingPt and BoilingPt, these just display the value given. The MeltingPt(C,K,F)/BoilingPt(C,K,F) have as an advantage to show all three values, and are 'searchable'. Optimal would be having MeltingPt and BoilingPt without unit, and a MeltingPtUnit/BoilingPtUnit, which could take the values K, F, C or empty. But that would also need a rework of all so many thousand chembox new transcluding pages. Hope this explains. --Dirk Beetstra ^{T C} 13:31, 28 April 2008 (UTC)[reply]

Talk:Cyclohexanone is my standard reference to explain why this is not quite as easy as it seems! Physchim62 (talk) 15:57, 28 April 2008 (UTC)[reply]

Hmm, yes, I see what you mean. Thanks for the explanation Dirk, and for fixing the Hexachlorobutadiene entry. --Kiwi137 (talk) 11:29, 30 April 2008 (UTC)[reply]

Has the addition of UN numbers to the "Identifiers" section of the template been discussed?
It is an important chemical numbering scheme, used world-wide in the context of dangerous goods transportation. RickJP (talk) 10:56, 21 May 2008 (UTC)[reply]

Done, could you please test it for real, templates are always a bit slow to update. The formatting for the number-line is in {{Chembox UNNumber}}. Thanks! --Dirk Beetstra ^{T C} 11:24, 21 May 2008 (UTC)[reply]

Great! Tried on Propane and it works. RickJP (talk) 20:30, 22 May 2008 (UTC)[reply]

During the WP:Chem team IRC Chat this past week a discussion regarding the potential to add a ChemSpider ID to the Chembox to accompany the PubChem, Drugbank and eMolecules links. The WP:Chem team members on the IRC Chat supported the inclusion based on the nature of additional data, content and functionality now available on ChemSPider. --ChemSpiderMan (talk) 01:05, 22 May 2008 (UTC)[reply]

I don't have a problem with adding that, just a bit worried about 'table creep' .. are other organisations also wanting a link then? --Dirk Beetstra ^{T C} 10:59, 22 May 2008 (UTC)[reply]

I'll create the field and the template {{Chembox ChemSpiderID}}, I am not putting an external link yet, would like to have more on-wiki discussion for that. --Dirk Beetstra ^{T C} 11:02, 22 May 2008 (UTC)[reply]

Fieldname: ChemSpiderID, feel free to make {{Chembox ChemSpiderID}} more clear, and to test the template somewhere. --Dirk Beetstra ^{T C} 11:05, 22 May 2008 (UTC)[reply]

Many of these keys to external indices could be solved in a unified way along with the "long InChI breaks the box" problem using either the persondata or secondary-chemical-page ideas we've discussed lately. They would provide a way to have these strings available to search and (optionally) visible in WP articles, but could remove them from the main Infobox. DMacks (talk) 15:46, 22 May 2008 (UTC)[reply]

Have you thought about something like Template:GNF Protein box? For an example of how this could work, go to ADAM9, then look at the "Gene Ontology" section, and click "Show". --Arcadian (talk) 20:02, 22 May 2008 (UTC)[reply]

I'd like to revisit this issue. Due to ChemSpiderMan's active involvement here, it might not have been appropriate to have started listing chemspider IDs when chemspider just started. *However*, things have changed. The German Wiki has seen fit to use ChemSpider as a reliable source for physical properties (e.g. http://de.wikipedia.org/wiki/Sorbitanfetts%C3%A4ureester), and PubChem now links to ChemSpider (e.g. http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=9690109). Table creep notwithstanding, I think we are ready to include ChemSpider IDs in the chemboxes, and have them link directly to ChemSpider. I'm going to be bold and create the link out - since no articles are affected at present, it makes no difference. But I hope you guys do give feedback, and perhaps we can enable it in our articles. --Rifleman 82 (talk) 18:06, 22 July 2008 (UTC)[reply]

I want to emphasize that de-WP uses ChemSpider in a few occasions inside ref-tags, but not as a parameter in the chemical infobox. There, ref-tags are used much more than it is done here (it is inteded to use ref-tags for all non-trivial data). --Leyo 21:33, 22 July 2008 (UTC)[reply]

There's a problem with using the MeltingPtC entry: it doesn't work if you use a proper minus sign (−), i.e. it requires a hyphen-minus (-), which is not as good.

Ben (talk) 01:04, 8 June 2008 (UTC)[reply]