Template talk:Chembox/Archive 10 Spread

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Maps, Directions, and Place Reviews

Poor current citation precedent: I will state again, strongly...

what I did in an earlier, now archived discussion:

The linking of the infobox as a whole to a list of citations is poor scholarly writing, and entirely un-encyclopedic. The fact that this list is poorly formatted, and a largely URL-only list--the Infobox references--further emphasizes this conclusion, but the key issue is with the lack of clear correspondence between facts and sources.

There will be--as long this manner of citation remains in place--no way for a reader or editor to easily verify content, or to follow up WP reading with deeper research into the sources of WP content.

The current manner in citing most infobox source material needs to fundamentally change, to a system where each and every infobox entry (field, datum, fact) is directly tied to its single source (in the case of a number), or small set of sources (in the case of more general facts). Alternatively, each infobox field could be listed at the page the reader is taken to by the Infobox references link, and alongside each field listed could be the single source form which the field is filled. If more than one sources are used to fill the field, the statement, "No single source; see article citations." would appear, and a citation at the article would then fully establish the fact's source.

If a reader cannot go straight from a datum/field to a source, we revert to "just trust us" writing, which--however much a current consensus may be raised against this truth--is contrary to WP:VERIFY and WP:ORIGINAL RESEARCH. (If we send interested experts off, repeatedly, on mare's nest / rabbit trail searches that, for practical reasons cannot, in any reasonable length of an editor's time, yield the verified information, then the cited fact is reasonably termed unverifiable, must be seen as the original knowledge/work of an editor, and therefore is a policy violation.)

Le Prof Leprof 7272 (talk) 20:46, 11 August 2015 (UTC)

@Leprof 7272: A reiteration of last time, differently worded: WP:VERIFY requires that data that is likely to be challenged to have references - we do not need to have a reference on everything. Most of the data in infoboxes is of a level that it can be found in tertiary sources - 'grass is green', 'the sky is blue', 'the melting point of water is 0°C' is information that is unlikely to be challenged, it does not need to be sourced, or it can be 'blanket sourced' (and the latter is what the infobox does). Not every number in the infobox needs that specific a source. That is not in violation of WP:VERIFY, and it has nothing to do with WP:ORIGINAL RESEARCH (which may be a problem with data on compounds for which there is only one primary source - the people who made the compound and measured a property). Moreover, we require that information is verifiable, not that you, on the spot, are capable to see the original source (which may be behind paywalls, which may be in an obscure book in a Tibetan library, or where ever - that does not make a fact untrue). Only if you can reasonably challenge the data (which would require that you come with a proper source showing that you are right in that the data is wrong) and it is not available from the blanket sources that we have, then you make a case for that the data is wrong (but since you have a proper source then, you have all reason to change the number and provide the source - that there was another number shows that the number may be challenged).

Abitrary break #1

You should have a look at Wikidata. Wikidata has sources for each statements, which should allow to generate proper linking to the source of informations if taken on Wikidata for the Infobox fields. TomT0m (talk) 10:34, 12 August 2015 (UTC)

@Beetstra. Just a comment about the fact that everyone can add proper reference to each data of the infobox. We had similar discussion in the past in WP:fr and from that experience don't expect that contributor will do more than what is done usually. People work by mimicry and if the trend is to refer to a general list of references people will do the same.

The main question is to know which is the choice of the project: do you want to increase the data quality by offering for each value the source or do you want to stay with the current system ? What is the objective for the future data ?

From personal point of view your system isn't the best one because you separate value and source and this is contradictory behaviour for a reference work using quite a lot of different sources. Snipre (talk) 07:51, 13 August 2015 (UTC)

@Snipre: - I don't expect them to (realistically). I know that even with tagging there is no follow-up on it (and that goes in general). I agree that an academic standard requires that one actually states upon writing a statement where that statement is from, but that is not how Wikipedia works (actually, that is more about attribution than verifiability). Most editors however will not include a reference when adding a 'fact' (even when they copy it from another source!). I know that a set of general references for the 'facts' in the chemboxes/drugboxes is not the best, but it is better than what most editors supply (no references at all, and that is not because the chembox has general references, they don't do it in prose either). And as I said, verifiability is about the possibility to verify facts that are likely to be challenged, and about the ability to check a fact, not that one has to be able to read a fact and go to the source and double check it on the spot immediately etc.

I do think that good editing is 'hmm, I don't know whether <fact> is true, it does not have a reference, let me see what I can find' (in line with WP:AGF), and not 'hmm, I don't know whether <fact> is true, it does not have a reference, so I better delete this' (this is not a BLP, and even there the latter action is controversial - it took a lot of debate to get to that and still the former action should be preferred). The latter amounts to vandalism when it is applied consistently while the facts are generally true, and (albeit with (maybe significant) effort) verifiable. --Dirk Beetstra ^{T C} 03:50, 16 August 2015 (UTC)

The consequence will be to relegate WP science article an eventual entirely poor state, because they will not improve over time with a "just trust us" policy of science fact presentation. Le Prof Leprof 7272 (talk) 22:39, 18 August 2015 (UTC)

@Leprof 7272: I agree, and the facts should be referenced. But what you suggest is resulting in the point where you think that you can find consensus for me and my fellow editors to warn every editor who adds a 'fact' to the chembox without reference to not do that again without providing the reference, and for me and my fellow administrators to block every editor who will not abide (though it is a valid block reason ..).

Again, I agree that all should be referenced, and that we should improve on that. But it needs a behavioral change, not a change in policy or guideline - you have all the 'weapons'/'tools' you need in WP:V/WP:NOT/WP:RS etc., Wikipedia 'must' abide by those 'laws' (and not just our chemboxes). Wikipedia is an ongoing work, and the ratio to 'referencing' to 'adding material' is an increasing number (we have a lot of data already, there is 'less' to be added, people go more towards gnoming). --Dirk Beetstra ^{T C} 05:37, 25 August 2015 (UTC)

+----------------------------------------------------------------------------------------------------+ The conflict there is the difference in what we codify in our verifiability policy and a deeper lying problem, people taking values from the internet and not telling where they got it. Some of the data is historical, predating the more firm parts of policies that would preclude how to include it.

Let me be clear, it would be better if everything is properly sourced. But doing so takes a huge community effort, and not this discussion. The community has to do that by itself, setting up task forces for it is rather futile generally. Discussing that it needs to be done is similarly futile - we know it needs to be done and that is policy based, but actually doing it is a second thing. You could address the editors who are adding these numbers but who do not add proper attribution, but that is often resulting in bitey situations (editors rather walk away than doing the extra effort of adding the references ..).

Wikipedia contains a lot of information that needs proper attribution, not only the data in the chemboxes. I mentioned somewhere a number for how many articles contain unreferenced statements (which includes chembox data) which is huge. The real number of unreferenced statements is even larger (many articles contain multiple statements; many statements are untagged), and that needs a lot of research. The community is working on that, but that process is going to take several years, if it ever is going to be completed.

It is not that we are not trying to change what is written in our Wikipedia:General disclaimer - but it will still be true for a long time to come. Until then, it is better that we have (albeit with effort) verifiable information that is not attributed (and if you take the effort to actually verify, please include that reference for the future - I will try to do that as well), than no data at all. --Dirk Beetstra ^{T C} 03:53, 13 September 2015 (UTC)

Off topic meta cherry picking subject

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German drug law

I'm not sure if there's a "english speaking countries only" policy for the chembox template, but I thought asking won't hurt:

What about making "legal_GER = Anlage I" (and Anlage II and III) link to Drugs controlled by the German Betäubungsmittelgesetz? Aethyta (talk) 20:29, 1 July 2015 (UTC)

Would this not be an issue for de.wikipedia? I feel I should point out that they don't use Drugbox in any event. --Project Osprey (talk) 15:25, 8 July 2015 (UTC)

The English Wikipedia should have a world-wide perspective. However, right now the infobox covers a few of the 67 sovereign states where English is an official language, and I do not suggest to add all countries in the world. Maybe by size or something less random than what its now. Christian75 (talk) 23:23, 13 July 2015 (UTC)

The English Wikipedia has a funny problem here: it is used by many countries where English is not the primary language, just because the size of en.wikipedia (not necessarily true for de.wikipedia (they will cover most by themselves), but a small-language wikipedia might miss the article on obscure-drug X, whereas the English Wikipedia has. If that person is looking for info, they might turn to the English Wikipedia, and see what it says. Now, should en.wikipedia have the legal data for a drug in that country (it is certainly encyclopedic what country Y does with drug X)? --Dirk Beetstra ^{T C} 03:31, 3 September 2015 (UTC)

+----------------------------------------------------------------------------------------------------+ There is Drug prohibition law#List by jurisdiction of principal drug prohibition laws which has a list of countries for which we have drug law articles. It has around twenty countries and roughly half of those actually list the statuses of different substances. Sizeofint (talk) 18:56, 12 October 2015 (UTC)

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ChemBox / Drugbox on Mobile view

Dear all, I've not been involved much with the 'back end' of wikipedia. I also posted this over at Infobox_drug

The problem I've found (as others may have too), is that on mobile view there is sometimes up to 6 screen full to scroll through (chembox / drugbox) before getting to the intro of the page. I would have thought that the intro should be first?

Otherwise, if intro is not first for some reason, I wondered if there is a way to have the Chembox / drugbox collapse on mobile view? I searched the archives and found it's not collapsible but found no reason explaining why?

I'm not even sure this is the right place to post this? Thanks, Spannell (talk) 12:35, 4 October 2015 (UTC)

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Proposal: remove Jmol from Chembox

Articles that have Jmol in {{Chembox}}: [2] (8948; Jmol uses SMILES input always). Technically, Jmol reads a |SMILES= input and can draw the structure from it (of course, because that is what a SMILES is).

Now {{Chembox}} has data row Jmol that like this, eg for Kojic acid:

My point is that this external link does not add info. If we want to show an image, we should add it by commons.

A minor point: Jmol is in section "Identifiers", but of course belongs in the top, "Images". However, today's {{Chembox}} section-structure does not allow SMILES input to be used in another section. (To show the Jmol link in the top images section, we'd have to repeat the SMILES input there). Once {{Chembox}} is in Lua, we could do that, but again why should we?

I propose keep concluded, see below to remove the Jmol data and its external link from {{Chembox}}. -DePiep (talk) 20:40, 1 November 2015 (UTC)

• Strong keep Because structures can be rotated by the user (see mouse manual), Jmol depictions are far more useful than the static 3D structures that currently displayed in the Chembox and far less annoying than spinning gifs. Please note that the gifs only rotate about one axis where as Jmol allows full user control of rotation about three axis. Boghog (talk) 21:06, 1 November 2015 (UTC)
• Strong keep per Boghog. --Bduke (Discussion) 21:57, 1 November 2015 (UTC)

• Keep, as supplies a unique and useful resource that cannot be included in Wikipedia directly (unless we get Extension:Jmol) and that is in keeping with the EL guidelines that such extlinks are appropriate in infoboxes. If the problem is that users don't know how to use what they find when they go to an external link, then the external site could include some notes on the target page and/or we could include notes in the infobox entry. For example, we call it "Jmol-3D images", so our Jmol page could include a detail early that the rendering is manipulateable in 3D, not just static. DMacks (talk) 23:14, 2 November 2015 (UTC)
• OK, keep. Now that advantage of interactivity is told (new to me, after I started this post), its presence is more relevant. External links can be in the infobox. Remains the point of being appropriate in there. And the difference with links like the CAS is that Jmol is not defining for the substance, it is illustrating. Hence it has lower relevance. We'll leave Jmol in there, maybe improve the text to note the interactive feature. -DePiep (talk) 10:27, 3 November 2015 (UTC)

Jmol application in WP?

• What happened to the idea to integrate Jmol? Was it just never fully implemented or did it face opposition? Sizeofint (talk) 05:48, 3 November 2015 (UTC)

I have not done anything with Jmol for a long time, but the last thing I did was to help modify a stack of web pages to use Jsmol rather than Jmol. Jsmol uses Javascript rather than Java. At the time this was being strongly recommended as being much safer on web servers than Jmol. As anyone suggested using Jsmol rather than Jmol here on wikipedia? --Bduke (Discussion) 16:40, 3 November 2015 (UTC)

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Chembox identifiers

Currently, the "Identifiers" subheading in the Chembox reads "IdentifiersCASnone=0". Can anyone find the issue and fix it? Thanks. ChemNerd (talk) 13:39, 21 December 2015 (UTC)

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New GHS warning signs

The template currently lists old EU signs under the title "EU classification". I recommend e.g. adding the word old to it. (No need to remove it because the old chemical containers with the old signs stay with us for decades to come, so both are needed.) Thank you. Palosirkka (talk) 07:16, 18 October 2015 (UTC)

@Palosirkka:, template talk:chembox redirects here Christian75 (talk) 12:05, 24 October 2015 (UTC)

•  Done I've applied Leyo's suggestion, it now says "EU classification (DSD)"; not other changes. If someone can elaborate a setup for the new CLP regulation, we can add that. -DePiep (talk) 13:34, 24 October 2015 (UTC)
• Found: an overview of changes was described earlier by Leyo and Project Osprey: [[4]]. It includes considerations for transcribing old number - new number. -DePiep (talk) 06:50, 13 November 2015 (UTC)

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Chembox edits (30 October 2015)

I have prepared multiple edits in the {{Chembox}} template set, in /sandbox pages. They are 'minor', as in: "won't change the reader's page negatively".

• In Preview, every unknown parameter used will be mentioned exensively. But when saved, that message is not shown.
• Parameter |NIOSH_id= produced ugly results. Not any more. (eg: DDT has |NIOSH_id=0174). Using new {{Chembox NIOSH (set)/formatPocketGuideLink}}
• In the footer, set some words central.

Check me, and the testcase like Template:Chembox/testcases (#1--#11; m=mobile). -DePiep (talk) 20:59, 30 October 2015 (UTC)

• Y Prepare going live. Remove testsettings. -DePiep (talk) 23:24, 30 October 2015 (UTC)
•  Done. -DePiep (talk) 12:39, 31 October 2015 (UTC)

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LD₅₀: too much detail

Recently we have added data row options like LD₅₀ in the Hazards section. Example right (Note: it shows the sub-block 'lethal amounts' in 'Hazards').

I note that the LD₅₀ data is way too big. It does not tell us anything. Of course the facts will be OK and sourced. But it is not encyclopedic. I'd expect a meaningful number (the useful outcome of these tests). I suggest we find a good comprising statement from these rat & rabbit details. I expect these details to be condensed into a single encylopedic statement.

Tech stuff:: {{Chembox}} pages that have this data: [6] (ca. 800 P). Ping Emily Temple-Wood (NIOSH). -DePiep (talk) 20:34, 2 November 2015 (UTC)

How would you condense this information? Merge the four species to ra-ra-mo-gu?? ;-)
Toxicology isn't generic, but species-specific. --Leyo 01:51, 3 November 2015 (UTC)

Its a nice idea; but in reality its impossible to condense the various values into single generalised LD₅₀. Biochemistry is very complicated and different organisms will respond differently to the same chemical. For example, the theobromine in chocolate far more dangerous to dogs than it is to people. For obvious reasons we very often don't have an LD₅₀ for humans, but I think we should continue to show data for other animals because whenever we say a chemical is dangerous people ask "how dangerous?" and this is the only data there is. --Project Osprey (talk) 09:38, 3 November 2015 (UTC)

This an is interesting development: see {{GNF Protein box}} (22000 transc's), eg in Phenylalanine hydroxylase; subsection Orthologs in the infobox. They have two columns for two species, though in a different topic not LD₅₀. This infobox is also interesting because it is about to roll out full-wikidata support! (some bot puts all external data in Wikidata, then the template reads all facts from wd by article name). -DePiep (talk) 06:39, 13 November 2015 (UTC)

(I add): the example here, DDT, has two entries for rat, oral! That is, outside of this discussion, a bad thing to show. More on Talk:DDT. -DePiep (talk) 06:39, 13 November 2015 (UTC)

+----------------------------------------------------------------------------------------------------+ The idea of collapsing content in the infobox came up at {{Drugbox}} a few months back (see Template talk:Infobox drug/Archive 13#Making the template more useful for people). Depiep argued then that the mobile view does not properly collapse. Has this been fixed yet? Sizeofint (talk) 17:00, 13 November 2015 (UTC)

• Another aspect is relevance to a wide audience. The majority of content in the chembox (density, refractive index, etc.) is of little interest to the general reader. On the other hand, how dangerous is this chemical to me (as estimated as an LD₅₀ in another species), is more relevant. Boghog (talk) 16:59, 14 November 2015 (UTC)

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Changes in Chembox (16 November 2015)

Proposals. Will be prepared in sandboxes, testcases

• indexing StdInChI &tc. (Won't do. see below, 'Change of plan') . Chembox now has |StdInChI=, |StdInChIKey=. I plan to add indexed parameters for these, for situations where one {{Chembox}} has multiple substances. So there will be |StdInChI2=, |StdInChIKey2= etc, similar to |CASNo2= indexing. (also, the |StdInChI_Comment=-option will be added for all. For example, to allow R, S specifiers)

There are the indexes (blank),1,2,3,4,5.

Development: |InChIKey1_Comment= will not be added, because too cumbersome to use. Instead, |InChI1_Comment= will be used to specify the InChI and its key. Like:

Background: this is most common usage of the _Comment parameter, and so is valid for both InChI and Key. See testpage for demo.

Note that the _Comment will be a prefix, not a suffix. Later more. -DePiep (talk) 10:31, 13 November 2015 (UTC)

• reference in a subheader: sometimes an editor wants to add a ref to the subheader, like "Hazards^[1]". I'll add this option for each of the 9 optional subsections |Sectionn=. -DePiep (talk) 17:42, 1 November 2015 (UTC)

• The CAS Registry Number label. Today the label (=the left-hand text) says "CAS Registry Number". That is the correct and formal name. However, we do not need to write the definition in there. I plan to change it to "CAS Number". That is not confusing at all, it is commonly known (recognized at 1st reading), it and has the advantage that it usually takes just one line of text, not two. -DePiep (talk) 18:03, 1 November 2015 (UTC)

• Drop Category:Chemical infoboxes with misplaced or deprecated parameters (rely on the unk param cat). -DePiep (talk) 07:53, 9 November 2015 (UTC)

• Improve layout for collapsible lists InChI and SMILES. Now width is used better (resulting in, on average, about 1 in 5 lines shorter).

• "What is YN?" in footer: improve logic (show more often, and only show 'verify' (version check) when version id is available. -DePiep (talk) 10:16, 15 November 2015 (UTC)

• Y Preparing to go live. Testcases invalid now. -DePiep (talk) 15:22, 16 November 2015 (UTC)

•  Done. Emptying the maintenance category (started with ~500 articles). DePiep (talk) 19:46, 16 November 2015 (UTC)

InChI: let's use InChI_Comment as prefix, not suffix (specifier)

Parameter InChI has option |InChI_Comment=, that is added as suffix unedited (a space and the comment is written unedited right after the InChI string).

I propose to move this _Comment to the prefix place, before any InChI data. This because usually the _Comment is a specifier for variants within the article's substance (think R and S). Usually these variants are entered using indexes (like |InChI1=, |InChI2= for R and S). This is a change of habit in InChI input, because you can not enter anytext freely anymore: it will be in a format (e.g., better not add brackets any more).

Demo:

Side notes:

• The same change will be applied to |SMILES_Comment=: prefix not suffix.
• The typographic indenting thing is apart: that is just a an improvement, not the topic here.
• In the future, we can have those variants entered only once (not for every identifier).
• In InChI and SMILES, I don't think free comment text (other than specifying the sub-substance) is useful or needed.
• More demos in this tespage.
• Some 8000 {{chembox}} articles have an InChI, but I expect only some hundred s to be affected.

-DePiep (talk) 19:20, 14 November 2015 (UTC)

• Y Preparing to go live. Testcases invalid now. -DePiep (talk) 15:22, 16 November 2015 (UTC)
•  Done -DePiep (talk) 19:46, 16 November 2015 (UTC)

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Drugbank and ATC positioning

Today, Drugbank and ATC code can be entered in two sections: Identifiers and Pharmacology. I propose to allow for one place only, mainly for consistency (regular showing). That would be Drugbank in Identifiers (419 P), and ATC code in Pharmacology (435 P). btw, ATC is not an identifier but a class. -DePiep (talk) 12:03, 20 November 2015 (UTC)

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No CAS RN assigned

Discussion at Wikipedia_talk:WikiProject_Chemicals#CAS_RN_of_1P-LSD. -DePiep (talk) 14:02, 16 November 2015 (UTC)

-DePiep (talk) 01:14, 5 December 2015 (UTC)

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Let's add "E number"

Propose to add data row E number. See anoxomer. -DePiep (talk) 23:06, 28 November 2015 (UTC)

Maintenance categories regrouping

I have created:

• Category:CAS Registry Number maintenance categories
• Category:ChemSpider maintenance categories
• Category:ATC code maintenance categories

They only contain subcategories, not articles.

This is to create more overview for these topics, especially in Category:Infobox drug maintenance categories and Category:Chembox maintenance categories. Now it is organized by topic (such as CAS RN), not by maintaining template like {{Drugbox}}), not by issue ('missing', 'not assigned'). Probably more identifiers to follow. -DePiep (talk) 16:20, 13 December 2015 (UTC)

Chembox changes (15 December 2015)

Preparing:

• Moved InChI and SMILES are to be positioned at teh end of their Identifiers box. This is because they are non-human readible (machine only by intention), so they should not disturb the regular identifiers listing.
• For |InChI= and |SMILES= (+ all their indexes & supports), the font-size and line-height are reduced. All in all they take less vertical space (minus 20% in situations).
• Both changes are especially better in mobile view, which does not collapse their boxes (no show/hide). So for the reader this takes less vertical space.
• PubChem external link will be updated into https and directly to the right target page (by request). -DePiep (talk) 18:52, 15 December 2015 (UTC)

Chembox changes, chemical formula (17 December 2015)

Preparing: improved presentation of the chemical formula (section Properties). See also Testcases9.

• Add |Formula_Charge= to add charge. Will show after any number, not exactly above: O₄²⁺
• Into empirical form (IUPAC Red Book 2005, section 4.2)
• Order of elements is full Hill notation: when any C present -> CH in front, then other symbols by abc. When no C present: all elements by abc. (bug fix) (Red Book)
• Not changed:

-DePiep (talk) 13:36, 17 December 2015 (UTC)

I have no problem with the way its introduced in the chembox template (The Hill notation for formulas). But do not change the inorganic compounds articles to use the new system. There isnt consensus to use the Hill system for inorganic compounds. Christian75 (talk) 08:02, 18 December 2015 (UTC)

+----------------------------------------------------------------------------------------------------+The only changes are: 1. fix bug in composed chemical formula, and 2. add option charge= to chembox. The rest is unchanged.

In writing empirical chemical formulae (those easiest ones), I still see no other standard than Hill aka IUPAC Red Book 2005 section 4.2 (RS). If people want to deviate from Hill (as your example does), we need source or ref for that. So far, no issue for me -- I only know Hill. Red Book 2005

-DePiep (talk) 19:35, 18 December 2015 (UTC)

end of quote. But remember this is for inorganic chemistry only. So I do not think I have objection agains the red book. Christian75 (talk) 22:14, 18 December 2015 (UTC)

Meanwhile I have found your answer. As is unchanged, empirical formula can be used if no other rule is available. Well, when the structural chem formula is known, we can use that one. This is what you were pointing at. Of course we don't downgrade to the empirical form, and no one is proposing that. Has nothing to do with in/organic, also valid for Sodium bicarbonate. So I might have made some errors wrt this (turning structure into empirical). A small price for such a great improvement in correct chemical formula writing in 10k articles. -DePiep (talk) 00:15, 19 December 2015 (UTC)

Chembox changes (21 December 2015)

• Added: Category:Chemical articles with multiple CAS Registry Numbers
• Removed from {{Chembox}}: Category:Chemical pages without DrugBank identifier (useful for Drugbox only)
• Renamed: Category:Chemical pages without CAS Registry Number? -> Category:Chemical articles without CAS Registry Number?

SpecRotation: chiral rotation vs. specific rotation

Is it normal to call specific rotation ([?]_D) for chiral rotation? Is it a good idea to make it more general (temperature and not only the sodium line)? (Template:Chembox SpecRotation) Christian75 (talk) 18:49, 22 December 2015 (UTC)

add Triple point

Dirac66 asked (on my talkpage) to have added Triple point to {{Chembox}}.

It should be like T = -56.6 °C and p = 5.1 atm for CO2. Could be |TriplePtC=, |TriplePtP= then (into 3 temperatures; p=atm always?). Any comments? Placement in section Properties? -DePiep (talk) 17:28, 27 January 2016 (UTC)

Racemic mixture parameter

About Racemic mixtures (aka Racemate). I see a lot of {{Chembox}} and {{Drugbox}} articles are about such a mixture (example links below). The indication usually is scattered in data entries (like: |CASNo2_Comment=S), and probably more often in the article text only.

I consider/suggest we add a parameter |Racemic= to the two infoboxes to allow this description in a stable way, manner & place. First idea:

|Racemic=1:1 racemate ''RS'' -- (free text input)

|Chirality=racemate

->

Comments? (general, parameter name, lefthand label text, position, ...). -DePiep (talk) 09:25, 19 December 2015 (UTC)

User:Boghog, I think its more commons then rare. I thought all new drugs were chiral, but I found this which states 50% of all new drugs (in 2006) are chiral compounds (but normally only one of the enantiomers are notable). I found this short "funny" list enantiopure drug. Chiral proteins and saccharides often have their own artilce too, like glucose and L-glucose. I just checked a random amino acid, serine, and that article should be split (the text is a mixture of L and D-serine). Christian75 (talk) 14:33, 19 December 2015 (UTC)

• OK, learned more than needed for this infobox question. Let me refine/rephrase the proposal.

+----------------------------------------------------------------------------------------------------+ re Boghog:

- I take the "would do no harm" reply to go sandboxing with this ;-)

- Again, I think 'it is already in the name' is both correct and not enough. For example, the name can not specify the percentage. And mainly, of course the name does not mention 'racemic' nor link it. So even for the half-layman (like me), this does not give a clue. There are also the non-related name prefixes like trans-, so that adds to the invisiblility. A childish comparision point is (childish, I admit), that the chem formula and molar weight are already "present" in the structural image, so could be omitted too. Finally, editors quite often have tried to add this info to the infobox title (see Bromadoline, and ~40 todaty in cat, from I), which suggests is is important enough to add to the infobox. After all, there are two chemicals present.

- Related |SpecRotation= doesn't need edits (afaik). It has label Chiral rotation ([?]_D)

- Label to be Chirality

- Input options provided here by Boghog best be recognised & wikilinked by the templates.

-DePiep (talk) 07:52, 27 December 2015 (UTC)

• In {{Infobox drug}}: added |chirality=. Near |specific_rotation=. -DePiep (talk) 17:11, 29 January 2016 (UTC)

Vertical image placement

To consider: vertical alignment in L,R images to center? See Chromate and dichromate. -DePiep (talk) 12:31, 10 January 2016 (UTC)

Add codons?

Add codons? -DePiep (talk) 22:40, 28 January 2016 (UTC)

Establishing standard element ordering for chemical formulas

Hi, I recently got a suggestion from an anonymous editor, (here), to change the chemical formula of Silicon Carbide from CSi to SiC. Some quick checks show that both these are in use, and further, there's no consistency in how ordering is handled in infoboxes.(see my talkpage) I propose we use Hill system ordering in all chemical templates, and conventional ordering in prose/reactions. If there's a style guide already in place, it should get a brief note on the chembox template parameters list I think. Forbes72 (talk) 23:08, 19 February 2016 (UTC)

• For {{Chembox}} and {{Infobox drug}}, there is this:

• Background: Notations forms (including Hill) are described by IUPAC: IUPAC Red Book 2005, section 4.2 (pp.66/377 pdf). A discussion was in /Archive 10).

An empirical formula isnt what you describe. The emprical formula is IUPAC Gold book, also Red book p. 54: "Formed by juxtaposition of the atomic symbols with their appropriate subscripts to give the simplest possible formula expressing the composition of a compound." i.e. the simplest whole-number ratio of atoms in a compound. E.g. the empirical formula of benzene: Chemical formula C
₆H
₆, but empirical formula is CH. Christian75 (talk) 16:25, 3 March 2016 (UTC)

For the chembox (and I believe for the drugbox), the preferred way to enter the molecular formula is by using the parameters 'C', 'H', 'N', 'Li', etc. That results in the Hill notation formula in the chembox (as well as other features). If editors or the situation require that another notation is used (nonstoichiometric compounds, separation of parts or whatever) then that can be overridden by using the Formula/Chemical Formula .. In other words, the only reason to use these fields is because there is a reason to circumvent the Hill notation. --Dirk Beetstra ^{T C} 12:53, 27 February 2016 (UTC)

I think that one of the points I am trying to make, is that there is also value in having the CxHyOz-based system (i.e., a plain count of each element in the system). In the prose that makes reading less clear, but in the infobox there is no harm - the more written out forms are/should be in the prose anyway (I would strongly object against using C2H6OS in the prose - you don't know if it is mercaptoethanol or DMSO .. C2H6OS is however nice for people who want to, say, calculate isotope distributions etc. as they do not have to add up the Cs and Hs to get to the result). I also think that something systematic needs to be encoded (whether visible or hidden) that allows finding chemicals by the formula - we are writing here for the reader, but if the reader can't find what they are looking for it is not of much use.

I however guess that I don't really care in which order they are, but applying different systems depending on origin is going to be difficult there, you can't say 'it is inorganic, so the C comes after all metallic elements' or something similar (and there are always borderline inorganics/organics). What order does our dear IUPAC suggest for formulas which are stripped of all structural information (as that is what we are thinking of here). I would suggest that we take one system and use that in the infobox for this, and whether that is Hill, alphabetic, or in order of the periodic table is all fine with me - but not 'this is inorganic so this method', 'this is organic so this method', 'this is organic but of interest for pharma so this method' .. --Dirk Beetstra ^{T C} 11:27, 3 March 2016 (UTC)

Re Google. Google are extracting information from our chemboxes (and cite Wikipedia). Search for Silicium carbide and Googles infobox says "Formula: CSi". Christian75 (talk) 17:26, 3 March 2016 (UTC)

The CAS RN linking

Today, the CAS Registry Number link in {{Chembox}} and {{Infobox drug}} looks like this:

Note: {{Infobox drug}} works similar, and so joins this talk+outcome.

• Is it a source or an external link?

• Then there is this: sometimes the target site link does not know the CAS number:

• First, make it show as an external link: CAS number: 9002-86-2

• Second, re blank targets - dunno. Any suggestion? Add option |CASNo_link=none, would show "60232-85-1" (unlinked)?

Expanding to other identifiers

I have prepared to deploy this ferature to most other external links: identifiers, ATC code. See:

Will be added: external links have css-title (mousehover-text) showing the target website name. {{Drugbox}} already has these changes. -DePiep (talk) 18:37, 5 April 2016 (UTC)

Solvent or Detergent chembox with HLB, CMC etc ?

Is there any derivative chembox for solvents or detergents with HLB, CMC etc parameter fields. If there isnt can someone please help make it ? --Dr.saptarshi (talk) 06:27, 6 February 2016 (UTC)

• See /testcases9#CMC_HLB. Any actual examples tot test? Dr.saptarshi, Project Osprey. -DePiep (talk) 23:22, 7 March 2016 (UTC)

Test case using Tween20. Looks ok to me, did you hardcode any units for the fields? --Project Osprey (talk) 09:56, 8 March 2016 (UTC)

• Not yet. Which unit would that be? I like the mentioning of 'Surface tension', cannot just show unknown codes. (tweaked the presentation). -DePiep (talk) 11:21, 8 March 2016 (UTC)
• So. Shall we add |CMC= and |HLB= this way, or forget about it? ping Project Osprey, Dr.saptarshi -DePiep (talk) 22:25, 28 March 2016 (UTC)

 Done |CMC= and |HLB= in section Properties. No precoded units, because they can vary. So it's anytext to enter. -DePiep (talk) 18:19, 29 March 2016 (UTC)

Possible issue: CMC value can be a long text-string causing it to run over more than one line (see example below, were info from page has been moved to chembox without removing excess detail). The result is confusing, as the layout is disrupted. Is there a simple fix? (other than not adding 3 version of the same data) --Project Osprey (talk) 08:59, 11 April 2016 (UTC)

•  Done FYI, instances are listed here. -DePiep (talk) 20:56, 11 April 2016 (UTC)

Pronunciation

We have added this to the drugbox as seen here metoprolol. I propose adding the same to this template. Doc James (talk · contribs · email) 18:24, 7 May 2016 (UTC)

Using the infobox for isomers

I found that the chemical infobox is used not only for a specific compound, but also for families of isomers (e.g. Sodium dodecylbenzenesulfonate). Of course, problems arise when the isomers have different properties. Nonetheless, the PubChem code can refer only to one specific isomer. I guess the infobox should be used specifically for a single isomer (maybe the most important of the family), am I correct? --Esponenziale (talk) 13:54, 20 May 2016 (UTC)

I see where you're coming from but we don't do it like that (you end up with too many infoboxes). Instead the chembox code can handle several Pubchem (and other) identifiers. For example, the code below:

  | PubChem = 23662403  | PubChem_Comment = Sodium 2-dodecylbenzenesulfonate  | PubChem1 = 23667983  | PubChem1_Comment = Sodium 3-dodecylbenzenesulfonate  | PubChem2 = 4289524  | PubChem2_Comment = Sodium 4-dodecylbenzenesulfonate  

Gives you the following.

--Project Osprey (talk) 15:04, 23 May 2016 (UTC)

InChI & Main hazards

Hello,

Two questions.

First, is there any site where you can get InChI's? And I don't mean standard InChI's. If you go to ChemSpider or PubChem, they use the standard ones. If you draw a compound in ChemDraw and let it look for its InChI, it gives you the standard one. I don't know about other software out there, but do you really have to use the software from InChI Trust?

And second, what actually goes in the MainHazards field? Is it obligatory? What kind of reference should you use? I was editing pyridinium chlorochromate, and its MainHazards field is filled. But ammonia doesn't have it.

Please use {{Reply to}}. Thanks! Georginho (talk) 10:41, 11 June 2016 (UTC)

Chemical formula: now accepts D= for deuterium

See Template_talk:Infobox_drug#Deuterium_in_the_chemical_formula. Also used in molar mass calculation. -DePiep (talk) 20:57, 4 July 2016 (UTC)

Edit request

The current chembox does not show the footer (the footer starting with "Except where...") iff the article has a data page (e.g. ethanol does not have a footer because of Ethanol (data page) vs. Cobalt(II) chloride has a footer because of Cobalt(II) chloride (data page)). It is fixed by adding a new line before the template call of the footer template. It has been tested by adding chembox/sandbox for ethanol and cobalt(II) chloride in preview. The testcases doesn't show any problems either.

And the current chembox forget to call the {{Chembox Supplement}} template with the parameter {{{data page pagename}}} e.g. the folowing dosn't work: {{Chembox | data page pagename=Ammonia (data page) |Section1={{Chembox Supplement }} }} gives

The sandbox version fix this:

The version [10] should replace template:Chembox Christian75 (talk) 13:31, 20 July 2016 (UTC)

Plural IUPACName?

I always thought the purpose of IUPAC was to pick a single name, but allowing that the template doc allows the plural IUPACNames = as well as IUPACName =, that is fine.

But why does the page Luminol display as a plural when the source says "IUPACName = 5-Amino-2,3-dihydro- [html break] 1,4-phthalazinedione" Is the template trying to be smart and thinking there are two lines, there must be two names and changes to plural? Having the two lines, it is confusing to see the plural used on that box.73.81.157.243 (talk) 07:16, 24 August 2016 (UTC)

FDA Approval Date Section for Medications

If possible, I would like to know if a section can be added to this template for future projects. For example, navboxes which may contain drugs to treat certain medical conditions may be sorted by date of approval. It is something I am interested in at this moment (for future projects). Any chance we can have an approval section by a governing agency/authority? Thanks! Twillisjr (talk) 17:08, 14 October 2016 (UTC)

Data page not showing at ethanol

The link to the data page should show automatically as long as Ethanol (data page) exists right? I'm not seeing it at the bottom of the infobox anymore. Sizeofint (talk) 04:08, 18 November 2016 (UTC)

•  Done

Add option Jmol= to overwrite SMILES input

Today, the Jmol external link is fed with the |SMILES= input string (e.g. DDT). In a few situations this is undesired or plain wrong (Ferrocene IIRC). I propose to add option |Jmol= to overwrite that SMILES-input for the Jmol link. Also, the option |Jmol=none will suppress the Jmol data row (will not show at all). The SMILES output will remain untouched. See Testcases/demo. Documentation:

Additional notes:

Comments? DMacks and Boghog: pinged. -DePiep (talk) 13:06, 7 November 2016 (UTC)

Added |addTESTdata= to headerbar, won't show in mainspace.

•  Done Asking DMacks to take a look at the ferrocene issue. -DePiep (talk) 09:44, 17 November 2016 (UTC)

E number from Wikidata

I have prepared the E number (food additive codes) data row to get the E number from Wikidata. Articles doing so will be tracked in Category:E number from Wikidata. With this, old |E number= and |E number Comment= are deprecated; there is no option to enter local data. Go? -DePiep (talk) 22:19, 21 November 2016 (UTC)

•  Done. See Category:E number from Wikidata. -DePiep (talk) 17:14, 23 November 2016 (UTC)

Wikidata tracking categories

Through ECHA Card, {{Chembox}} has entered Wikidata world. I propose to add tracking categories for all our wikidata (wd) entries. When done structured, they can be helpful and even support maintenance (corrections). Inspiring example: {{Authority control}} categorisation.

• Simple form: ECHA has automated wd data only (no local parameter input). All Chemboxes with such wd ECHA input are to be listed in Category:ECHA Infocard ID from wd Category:ECHA InfoCard ID from Wikidata.

• About the category name pattern:

Comments? -DePiep (talk) 21:13, 11 November 2016 (UTC)

• Proposal now: Category:ECHA InfoCard ID from Wikidata -DePiep (talk) 21:00, 19 November 2016 (UTC)

•  Done. See Category:Chemical compounds and Wikidata. -DePiep (talk) 17:16, 23 November 2016 (UTC)

Jmol live in WP

I have mentioned this suggestion in the Village pump (tech). If you know more, please add there. I am very low in the J/JS area. -DePiep (talk) 23:34, 17 November 2016 (UTC)

Chemical articles without CAS Registry Number

Not sure that this goes here but can someone please undelete Category:Chemical_articles_without_CAS_Registry_Number? --Project Osprey (talk) 23:55, 27 November 2016 (UTC)

"CAS registry number" is spelled "CAS Registry Number". So should the category. Christian75 (talk) 05:30, 28 November 2016 (UTC)

Pronunciation

We have pronunciation in the Template:Infobox_drug. Would be useful to have in this one aswell. Doc James (talk · contribs · email) 14:59, 1 September 2016 (UTC)

•  Done |pronounce=(any text) will show in section Names. -DePiep (talk) 17:37, 19 November 2016 (UTC)

Major proposal: add Wikidata *external link* to the Identifiers

I propose to add data row "Wikidata: [wikidata item external link]" to {{Chembox}} and {{Drugbox}}, section Identifiers. By default, the link should be provided automatically. Example would be: Carbon monoxide-> d:Q2025

In practice, nearly every {Chem/Drug infobox} will show this link. Articles will be tracked (categorized) usefully. Later on, we will use that Wikidata link for properties, like PubChem numbers. -DePiep (talk) 21:55, 1 December 2016 (UTC)

Proposal: add label for indexed identifiers

In {{Chembox}}, we have some 13 indexed identifiers (see box right). Using these, the {{Chembox}} can handle up to six different compounds (by entering values for CASNo=, CASNo1=, CASNo2= etc., see example linalool below). At the moment, over 500 {{Chembox}}es use more that one CAS number.

Currently, the different numbers are specified by an extra comment=-input for each id.

I propose to add these six parameters to the {{Chembox}}:

  |index_label=  |index1_label=  |index2_label=  |index3_label=  |index4_label=  |index5_label=  

This will happen: when used, the same label will be added before each of the values with that index. (so: index2_label will precede CASNo2, and PubChem2, and ...2, values). This simplifies this sub-identification, and it stimulates that the editor can align the indexed values (i.e, make sure that same-index == same-substance. Or: index2_label == CASNo2 == PubChem2 etc.).

Example:

Minor notes: using these labels is also more simple, compared to having to add a separate comment for each data row. The comment input options may be less needed. And above all: this aligning the indexed identifiers is a good preparation for the Wikidata changes to come. It allows systematic data loading from Wikidata -- later more. More demos are in /testcases5.

Any comments, or support right away? -DePiep (talk) 21:38, 30 November 2016 (UTC)

ECHA InfoCard ID

What about adding ECHA's InfoCard ID to the chembox? They were introduced in January and are available for 120.000 chemicals. According to ECHA, an InfoCard serves as a high-level summary for a broad public, consisting of information that is most relevant to an audience of consumers, downstream users and professionals active in the chemical industry.
The InfoCard ID of DEHP is 100.003.829 and the full URL is http://echa.europa.eu/substance-information/-/substanceinfo/100.003.829.
As a sidenote, the same ID also works for other ECHA databases, e.g.:

• http://echa.europa.eu/brief-profile/-/briefprofile/100.003.829
• http://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/substance/external/100.003.829
• http://echa.europa.eu/information-on-chemicals/ec-inventory/-/dislist/substance/100.003.829
• http://echa.europa.eu/information-on-chemicals/registered-substances/-/disreg/substance/100.003.829
• http://echa.europa.eu/candidate-list-table/-/dislist/substance/external/100.003.829
• http://echa.europa.eu/addressing-chemicals-of-concern/authorisation/recommendation-for-inclusion-in-the-authorisation-list/authorisation-list/-/dislist/substance/external/100.003.829
• http://echa.europa.eu/addressing-chemicals-of-concern/restrictions/substances-restricted-under-reach/-/dislist/substance/external/100.003.829

BTW: On Wikidata, I made a bot request to import the data to chemicals' items using the newly created property. Once, this will be done, the IDs may be obtained from there. --Leyo 00:15, 1 March 2016 (UTC)

Update

The Wikidata property is now contained in a few thousand items. By adding the following code to the chembox, the ECHA InfoCard ID is being shown in each corresponding article.

  {{#if: {{#invoke:Wikidata|claim|P2566}} |  {{!}} [[European Chemicals Agency|ECHA]] InfoCard  {{!}} [http://echa.europa.eu/de/substance-information/-/substanceinfo/{{#invoke:Wikidata|claim|P2566}} {{#invoke:Wikidata|claim|P2566}}]  }}  

We may either add it to {{Chembox Identifiers}} or to {{Chembox Hazards}} (InfoCards contain relevant regulatory information). --Leyo 08:36, 3 October 2016 (UTC)

I have boldly implemented it in the Chembox Identifiers, see diff. Please revert if it does break somewhere, it is rather difficult to test this in the testcases. --Dirk Beetstra ^{T C} 05:14, 4 October 2016 (UTC)

Add option for local input?

Today, in the 10.600 {{Chembox}} articles some 6000 are showing this d:ECHA InfoCard ID value. Should we add a local (enwiki) parameter |ECHA InfoCard ID= to allow local overwriting/adding? These situations may occur: 1. the WD value may be incorrect for the article, or need detailing. This requires a local source to be used (|ECHA InfoCard ID ref=), and checking these articles is a maintenance task (using a tracking category). 2. The en:article title may not be the exact WD item title, so the WD check fails and returns a blank. Useful? -DePiep (talk) 08:22, 17 November 2016 (UTC)

Also in {Drugbox} then?

Today, {{Infobox drug}} does not have some parameter |ECHA Infocard=. Worth adding, by Wikidata automated? -DePiep (talk) 21:26, 19 November 2016 (UTC)

There are currently 2579 out of 6529 articles (40%) with drugbox that have an InfoCard ID on Wikidata. --Leyo 08:08, 30 November 2016 (UTC)

Tracking category

• Added: Category:ECHA InfoCard ID from Wikidata. -DePiep (talk) 17:17, 23 November 2016 (UTC)

Article ECHA InfoCard needed

We need article ECHA InfoCard. Today, 6000 articles link to it. Link to ECHA is not enough. -DePiep (talk) 19:40, 27 November 2016 (UTC)

Searching for duplicated pages

With ~16k compounds listed in chembox and drugbox I've sometimes wondered if there are duplicated pages. Obscure compounds could be named all sorts of things, particularly things like Category:Substituted_amphetamines and other designer drugs, where many people are trying to access every possible simple analogue but where indexing is understandably poor. I presume the best way to do this would be to scan all of the identifiers (CAS, Pubchem, etc) for duplications. There's not previously been a tool for doing that, and building one seems like a pretty poor use of time as it might not find anything. Now that these values have been moved to wikidata would searching for duplications be any easier? --Project Osprey (talk) 23:38, 5 December 2016 (UTC)

There are Parnaparin sodium vs. Bemiparin sodium or Tinzaparin sodium vs. Semuloparin sodium vs. Dalteparin sodium sharing the same CAS RN. --Leyo 08:52, 6 December 2016 (UTC)

• Meanwhile, over at Wikidata: this. -DePiep (talk) 15:18, 8 December 2016 (UTC)

Tracking category "mass overwritten" dropped

Tracking Category:Chemical articles having calculated molecular weight overwritten has been removed from the populating infoboxes {Chembox}, {Drugbox}. Empty now, and will not be populated again. The original intention was: compare entered mass (|MolarMass=) with calculated mass. Well, that did not work. -DePiep (talk) 22:26, 10 December 2016 (UTC)

Added parameter | Drug_class to pharmacology section

Similar to Infobox drug, I have addded |Drug_class= to section {{Chembox Pharmacology}}. It shows in top, right above the ATC code. Also, I have moved the Legal_status data to the bottom of that section, outside of medical (clinical etc. ) data. -DePiep (talk) 11:13, 17 December 2016 (UTC)

Source of the article : Wikipedia