substances (22jul12)

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diff --git a/Master/texmf-dist/doc/latex/substances/README b/Master/texmf-dist/doc/latex/substances/README
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+--------------------------------------------------------------------------
+the SUBSTANCES package
+
+  A Chemical Database
+
+2012/07/22 v0.1
+--------------------------------------------------------------------------
+Clemens Niederberger
+Web:    https://bitbucket.org/cgnieder/substances/
+E-Mail: contact@mychemistry.eu
+--------------------------------------------------------------------------
+Copyright 2012 Clemens Niederberger
+
+This work may be distributed and/or modified under the
+conditions of the LaTeX Project Public License, either version 1.3
+of this license or (at your option) any later version.
+The latest version of this license is in
+  http://www.latex-project.org/lppl.txt
+and version 1.3 or later is part of all distributions of LaTeX
+version 2005/12/01 or later.
+
+This work has the LPPL maintenance status `maintained'.
+
+The Current Maintainer of this work is Clemens Niederberger.
+--------------------------------------------------------------------------
+The substances package consists of the files
+ - substances.sty, substances-default.def, substances-examples.sub,
+   substances_en.tex, substances_en.pdf, README
+--------------------------------------------------------------------------
+If you have any ideas, questions, suggestions or bugs to report, please
+feel free to contact me.
+--------------------------------------------------------------------------
\ No newline at end of file
diff --git a/Master/texmf-dist/doc/latex/substances/substances-examples.sub b/Master/texmf-dist/doc/latex/substances/substances-examples.sub
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@@ -0,0 +1,301 @@
+% --------------------------------------------------------------------------
+% the SUBSTANCES package
+% 
+%   A Chemical Database
+% 
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% Web:    https://bitbucket.org/cgnieder/substances/
+% E-Mail: contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% Copyright 2012 Clemens Niederberger
+% 
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+%   http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+% 
+% This work has the LPPL maintenance status `maintained'.
+% 
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+% The substances package consists of the files
+%  - substances.sty, substances-default.def, substances-examples.sub,
+%    substances_en.tex, substances_en.pdf, README
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+%
+% example database to the package `substances'
+%
+\DeclareChemIUPAC\normal{\textit{n}}
+\DeclareSubstance{NaCl}{
+  name       = Sodium\|chloride ,
+  sort       = Sodiumchloride ,
+  formula    = NaCl ,
+  CAS        = 7647-14-5,
+  mass       = 58.44 ,
+  mp         = 801 ,
+  bp         = 1465 ,
+  phase      = solid ,
+  density    = 2.17
+}
+
+\DeclareSubstance{HCl}{
+  name       = Hydro\|chloric Acid ,
+  formula    = HCl ,
+  CAS        = 7647-01-0 ,
+  pictograms = {acid,exclam} ,
+  H          = {314,335} ,
+  P          = {260,301+330+331,303+361+353,305+351+338,405,501} ,
+  mass       = 36.46 ,
+  density    = 1.19 ,
+  mp         = -30
+}
+
+\DeclareSubstance{HNO3}{
+  name       = Nitric Acid ,
+  sort       = Nitric Acid ,
+  formula    = HNO3 ,
+  CAS        = 7697-37-2 ,
+  PubChem    = 944 ,
+  mass       = 63.01 ,
+  density    = 1.51 ,
+  mp         = -42 ,
+  bp         = 86 ,
+  pKa        = -1.37 ,
+  pictograms = {flame-O,acid} ,
+  H          = {272,314} ,
+  P          = {220,280,305+351+338,310}
+}
+
+\DeclareSubstance{H2SO4}{
+  name       = Sulfuric Acid ,
+  sort       = Sulfuric Acid ,
+  formula    = H2SO4 ,
+  structure  = {H-[:30]\Lewis{26,O}-S(=[2]\Lewis{13,O})(=[6]\Lewis{57,O})-\Lewis{26,O}-[:-30]H} ,
+  CAS        = 7664-93-9 ,
+  PubChem    = 1118 ,
+  mass       = 98.08 ,
+  density    = 1.8356 ,
+  mp         = 10.38 ,
+  bp         = 279.6 ,
+  phase      = liquid ,
+  pKa        = -3.0 ,
+  pKa1       = -3.0 ,
+  pKa2       = 1.9 ,
+  pictograms = acid ,
+  H          = 314 ,
+  P          = {280,301+330+331,309,310,305+351+338} ,
+  LD50       = 510
+}
+
+\DeclareSubstance{methane}{
+  name       = Methane ,
+  sort       = Methane ,
+  formula    = CH4 ,
+  structure  = H-C(-[2]H)(-[6]H)-H ,
+  CAS        = 74-82-8 ,
+  PubChem    = 297 ,
+  pictograms = {flame,bottle} ,
+  H          = 220 ,
+  P          = {210,377,381,410+403} ,
+  mass       = 16.04 ,
+  density    = 0.72e-3 ,
+  mp         = -182 ,
+  bp         = -162 ,
+  phase      = gaseous
+}
+
+\DeclareSubstance{ethane}{
+  name       = Ethane ,
+  sort       = Ethane ,
+  formula    = C2H6 ,
+  structure  = H-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-H ,
+  CAS        = 74-84-0 ,
+  PubChem    = 6324 ,
+  pictograms = {flame,bottle} ,
+  H          = 220 ,
+  P          = {210,377,381,403} ,
+  mass       = 30.07 ,
+  density    = 0.72e-3 ,
+  mp         = -183 ,
+  bp         = -89 ,
+  phase      = gaseous
+}
+
+\DeclareSubstance{propane}{
+  name       = Propane ,
+  sort       = Propane ,
+  formula    = C3H8 ,
+  structure  = H-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-H ,
+  CAS        = 74-98-6 ,
+  pictograms = {flame,bottle} ,
+  H          = 220 ,
+  P          = {201,377,381,403} ,
+  mass       = 44.10 ,
+  density    = 2.01e-3 ,
+  mp         = -188 ,
+  bp         = -42 ,
+  phase      = gaseous
+}
+
+\DeclareSubstance{butane}{
+  name       = Butane ,
+  sort       = Butane ,
+  alt        = \normal\-Butane ,
+  altsort    = n-Butane ,
+  formula    = C4H10 ,
+  structure  = H-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-H ,
+  CAS        = 106-97-8 ,
+  PubChem    = 7843 ,
+  pictograms = {flame,bottle} ,
+  H          = {220,280} ,
+  P          = {201,377,381,403} ,
+  mass       = 58.12 ,
+  density    = 2.71e-3 ,
+  mp         = -138.3 ,
+  bp         = -0.5 ,
+  phase      = gaseous
+}
+
+\DeclareSubstance{pentane}{
+  name       = Pentane ,
+  sort       = Pentane ,
+  alt        = \normal\-Pentane ,
+  altsort    = n-Pentane ,
+  formula    = C5H12 ,
+  structure  = H-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-C(-[2]H)(-[6]H)-H ,
+  CAS        = 109-66-0 ,
+  PubChem    = 8003 ,
+  pictograms = {flame,health,exclam,aqpol} ,
+  H          = {225,304,336,411} ,
+  EUH        = 066 ,
+  P          = {273,301+310,331,403+235} ,
+  mass       = 72.15 ,
+  density    = 0.63 ,
+  mp         = -130 ,
+  bp         = 36 ,
+  phase      = liquid
+}
+
+\DeclareSubstance{hexane}{
+  name       = Hexane ,
+  sort       = Hexane ,
+  alt        = \normal\-Hexane ,
+  altsort    = n-Hexane ,
+  formula    = C6H14 ,
+  structure  = -[:30]-[:-30]-[:30]-[:-30]-[:30] ,
+  CAS        = 110-54-3 ,
+  PubChem    = 8058 ,
+  pictograms = {flame,health,exclam,aqpol} ,
+  H          = {225,361f,304,373,315,336,411} ,
+  P          = {210,240,273,301+310,331,302+352,403+235} ,
+  mass       = 86.18 ,
+  density    = 0.66 ,
+  mp         = -95 ,
+  bp         = 69 ,
+  phase      = liquid
+}
+
+\DeclareSubstance{heptane}{
+  name       = Heptane ,
+  sort       = Heptane ,
+  alt        = \normal\-Heptane ,
+  altsort    = n-Heptane ,
+  formula    = C7H16 ,
+  structure  = -[:30]-[:-30]-[:30]-[:-30]-[:30]-[:-30] ,
+  CAS        = 142-82-5 ,
+  PubChem    = 8900 ,
+  pictograms = {flame,health,exclam,aqpol} ,
+  H          = {225,304,315,336,410} ,
+  P          = {210,273,301+310,331,302+352,403+235} ,
+  mass       = 100.21 ,
+  density    = 0.68 ,
+  mp         = -91 ,
+  bp         = 98 ,
+  phase      = liquid
+}
+
+\DeclareSubstance{octane}{
+  name       = Octane ,
+  sort       = Octane ,
+  alt        = \normal\-Octane ,
+  altsort    = n-Octane ,
+  formula    = C8H18 ,
+  structure  = -[:30]-[:-30]-[:30]-[:-30]-[:30]-[:-30]-[:30] ,
+  CAS        = 111-65-9 ,
+  PubChem    = 356 ,
+  pictograms = {flame,health,exclam,aqpol} ,
+  H          = {225,304,315,336,410} ,
+  P          = {210,273,301+330+331,302+352} ,
+  mass       = 114.23 ,
+  density    = 0.70 ,
+  mp         = -56.8 ,
+  bp         = 126 ,
+  phase      = liquid
+}
+
+\DeclareSubstance{nonane}{
+  name       = Nonane ,
+  sort       = Nonane ,
+  alt        = \normal\-Nonane ,
+  altsort    = n-Nonane ,
+  formula    = C9H20 ,
+  structure  = -[:30]-[:-30]-[:30]-[:-30]-[:30]-[:-30]-[:30]-[:-30] ,
+  CAS        = 111-84-2 ,
+  PubChem    = 8141 ,
+  pictograms = {flame,exclam,health} ,
+  H          = {226,304,315,319,332,336,413} ,
+  P          = {261,301+310,305+351+338,331} ,
+  mass       = 128.26 ,
+  density    = 0.72 ,
+  mp         = -54 ,
+  bp         = 151 ,
+  phase      = liquid
+}
+
+\DeclareSubstance{decane}{
+  name       = Decane ,
+  sort       = Decane ,
+  alt        = \normal\-Decane ,
+  altsort    = n-Decane ,
+  formula    = C10H22 ,
+  structure  = -[:30]-[:-30]-[:30]-[:-30]-[:30]-[:-30]-[:30]-[:-30]-[:30] ,
+  CAS        = 124-18-5 ,
+  PubChem    = 15600 ,
+  pictograms = {flame,health} ,
+  H          = {226,304} ,
+  P          = {210,260,262,301+310,331} ,
+  mass       = 142.29 ,
+  density    = 0.73 ,
+  mp         = -29.7 ,
+  bp         = 174 ,
+  phase      = liquid
+}
+
+\DeclareSubstance{acetone}{
+  name       = Propanone ,
+  sort       = Propanone ,
+  alt        = Acetone ,
+  altsort    = Acetone ,
+  formula    = C3H6O ,
+  structure  = {-[:30](=[2]\Lewis{13,O})-[:-30]} ,
+  CAS        = 67-64-1 ,
+  PubChem    = 180 ,
+  mass       = 58.08 ,
+  density    = 0.79 ,
+  mp         = -95 ,
+  bp         = 56 ,
+  pictograms = {flame,exclam} ,
+  H          = {225,319,336} ,
+  EUH        = {066} ,
+  P          = {210,233,305+351+338} ,
+  LD50       = 5800
+}
+
+\endinput
\ No newline at end of file
diff --git a/Master/texmf-dist/doc/latex/substances/substances_en.pdf b/Master/texmf-dist/doc/latex/substances/substances_en.pdf
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--- /dev/null
+++ b/Master/texmf-dist/doc/latex/substances/substances_en.pdf
diff --git a/Master/texmf-dist/doc/latex/substances/substances_en.tex b/Master/texmf-dist/doc/latex/substances/substances_en.tex
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+% arara: pdflatex: { shell: on }
+% arara: pdflatex: { shell: on }
+% --------------------------------------------------------------------------
+% the SUBSTANCES package
+% 
+%   A Chemical Database
+% 
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% Web:    https://bitbucket.org/cgnieder/substances/
+% E-Mail: contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% Copyright 2012 Clemens Niederberger
+% 
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+%   http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+% 
+% This work has the LPPL maintenance status `maintained'.
+% 
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+% The substances package consists of the files
+%  - substances.sty, substances-default.def, substances-examples.sub,
+%    substances_en.tex, substances_en.pdf, README
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+%
+% if you want to compile this documentation you'll need the document class
+% `cnpkgdoc' which you can get here:
+%    https://bitbucket.org/cgnieder/cnpkgdoc/
+% the class is licensed LPPL 1.3 or later
+%
+\documentclass[DIV10,toc=index,toc=bib]{cnpkgdoc}
+\docsetup{
+  pkg = {[index]substances} ,
+  code-box = {
+    backgroundcolor  = gray!7!white ,
+    skipbelow        = .6\baselineskip plus .5ex minus .5ex ,
+    skipabove        = .6\baselineskip plus .5ex minus .5ex ,
+    roundcorner      = 3pt ,
+  } ,
+  gobble   = 0
+}
+\LoadSubstances{substances-examples}
+\addcmds{
+  @CAS,
+  @EC,
+  ac,
+  AllSubstancesClist,
+  AllSubstancesSequence,
+  arraybackslash,
+  bottomrule,
+  CAS,
+  celsius,
+  ch,
+  chem,
+  chemfig,
+  chemsetup,
+  cmc,
+  DeclareChemIUPAC,
+  DeclareSubstance,
+  DeclareSubstanceProperty,
+  EC,
+  endinput,
+  ForAllSubstancesDo,
+  GetSubstanceProperty,
+  gram,
+  IfSubstanceExistF,
+  IfSubstanceExistT,
+  IfSubstanceExistTF,
+  IfSubstanceFieldF,
+  IfSubstanceFieldT,
+  IfSubstanceFieldTF,
+  IfSubstancePropertyF,
+  IfSubstancePropertyT,
+  IfSubstancePropertyTF,
+  iupac,
+  Lewis,
+  LoadSubstances,
+  midrule,
+  MolMass,
+  NewDocumentCommand,
+  newindex,
+  normal,
+  num,
+  per,
+  printindex,
+  RetrieveSubstanceProperty,
+  SI,
+  sisetup,
+  SubstanceIndexAltEntry,
+  SubstanceIndexNameAltEntry,
+  SubstanceIndexNameEntry,
+  toprule
+}
+
+% Layout:
+\usepackage[osf]{libertine}
+\cnpkgcolors{
+  main   => cnpkgred ,
+  key    => yellow!40!brown ,
+  module => cnpkgblue ,
+  link   => black!90
+}
+\usepackage{booktabs}
+\renewcommand*\othersectionlevelsformat[3]{%
+  \textcolor{main}{#3\autodot}\enskip}
+\renewcommand*\partformat{%
+  \textcolor{main}{\partname~\thepart\autodot}}
+\usepackage{fnpct}
+\usepackage{embrac}[2012/06/29]% option biblatex, falls Bibliography dazu kommt
+\ChangeEmph{[}[,.02em]{]}[.055em,-.08em]
+\ChangeEmph{(}[-.01em,.04em]{)}[.04em,-.05em]
+
+\usepackage{acro}
+\DeclareAcronym{CAS}{CAS,}{Chemical Abstract Service,}
+\DeclareAcronym{EC}{EC}{European Commission Number}
+\DeclareAcronym{LD50}{LD50,}{Median Lethal Dose}
+\DeclareAcronym{IUPAC}{IUPAC,}{International Union of Pure and Applied Chemistry,}
+\DeclareAcronym{ghs}{GHS,}{Globally Harmonized System of Classification and
+  Labelling of Chemicals,}
+
+% bibliography:
+% \usepackage[style=alphabetic,backend=biber]{biblatex}
+
+% index:
+\usepackage{imakeidx,filecontents}
+\begin{filecontents*}{\jobname.ist}
+ heading_prefix "{\\bfseries "
+ heading_suffix "\\hfil}\\nopagebreak\n"
+ headings_flag  1
+ delim_0 "\\dotfill "
+ delim_1 "\\dotfill "
+ delim_2 "\\dotfill "
+ delim_r "\\textendash"
+ suffix_2p "\\nohyperpage{\\,f.}"
+ suffix_3p "\\nohyperpage{\\,ff.}"
+\end{filecontents*}
+
+% \indexsetup{noclearpage}
+\makeindex[options=-sl \jobname.ist,intoc,title=Package Index]
+\makeindex[name=\jobname-chem,title=Index of Chemicals,intoc,columns=3]
+
+% abstract:
+\TitlePicture{\parbox{.7\linewidth}{%
+  The \substances package allows you to create a database like file that contains
+  data of various chemicals. These data can be retrieved in the document. An index
+  creation of the chemicals used in the document is directly supported.}}
+
+\ExplSyntaxOn
+\NewDocumentCommand \Default {g}
+  {
+    \hfill\llap
+      {
+        \IfNoValueTF { #1 }
+          {(initially~empty)}
+          {Default:~\code{#1}}
+      }
+    \newline
+  }
+\NewDocumentCommand \required {}
+  { \hfill \llap { required } \newline }
+\NewDocumentCommand \optional {}
+  { \hfill \llap { optional } \newline }
+\ExplSyntaxOff
+\begin{document}
+
+\section{Licence and Requirements}
+Permission is granted to copy, distribute and/or modify this software under the
+terms of the \LaTeX{} Project Public License, version 1.3 or later
+(\url{http://www.latex-project.org/lppl.txt}). The package has the status
+``maintained.''
+
+\substances loads and needs the following packages: \paket{expl3},
+\paket{xparse}, \paket{xtemplate} and \paket{l3keys2e}. It also needs the
+chemistry package \paket{chemmacros}.
+
+\section{About}
+The \substances package allows you to create a database like file that contains
+data of various chemicals. These data can be retrieved in the document. An index
+creation of the chemicals used in the document is directly supported.
+
+\section{Options}
+\substances has only a few options:
+\begin{beschreibung}
+ \Option{draft}{\default{true}|false}\Default{false}
+   If set to true all warnings will be errors.
+ \Option{final}{\default{true}|false}\Default{true}
+   The opposite of \key{draft}.
+ \Option{index}{\default{true}|false}\Default{false}
+   Add index entries when \cmd{chem} is called, see section~\ref{sec:index}.
+ \Option{style}{<style>}\Default{default}
+   Load specific style, see section~\ref{ssec:styles}.
+ \Option{strict}{\default{true}|false}\Default{false}
+   If set to true all warnings will be errors. This option overwrites any
+   \key{draft} or \key{final} option that is passed on by the document class.
+\end{beschreibung}
+
+\section{The Database}
+\subsection{Declaring the Chemicals}
+The data about substances are stored via the command
+\begin{beschreibung}
+ \Befehl{DeclareSubstance}{<id>}\ma{<list of properties>}
+\end{beschreibung}
+An entry could look like this:
+\begin{beispiel}[code only]
+\DeclareSubstance{NaCl}{
+  name    = Sodiumchloride ,
+  sum     = NaCl ,
+  CAS     = 7647-14-5,
+  mass    = 58.44 ,
+  mp      = 801 ,
+  bp      = 1465 ,
+  phase   = solid ,
+  density = 2.17
+}
+\end{beispiel}
+
+Such entries can either be declared in the document preamble or probably
+more useful in a file with the ending \code{.sub}. Such a file can be input in
+the document via
+\begin{beschreibung}
+ \befehl{LoadSubstances}{<filename>} input the file \emph{without} specifying
+   the file ending.
+\end{beschreibung}
+Suppose you have the file \code{mysubstances.sub} then you input it in the
+document preamble via \cmd{LoadSubstances}{mysubstances}.
+
+\subsection{Available Fields}
+\subsubsection{Always Defined Fields}
+Below all fields defined by \substances are listed\footnote{Look in the file
+\code{substances-examples.sub} which is part of this package and
+should be in the same place as this documentation for example uses.}.
+\begin{beschreibung}
+ \Option{name}\required The \acs{IUPAC} name of the substance. This is the only
+   field that \emph{has} to be used. The field's input is parsed with
+   \paket{chemmacros}' command \cmd{iupac}.
+ \Option{sort}\optional If you plan to use the \key{index} option you
+   should specify this field to get the sorting of the index right. This then
+   creates index entries \cmd{index}{<sort field>\@<name field>}.
+ \Option{alt}\optional An alternative name. The field's input is parsed with
+   \paket{chemmacros}' command \cmd{iupac}.
+ \Option{altsort}\optional This is the same as the \key{sort} field but for the
+   alternative name.
+ \Option{CAS}\optional The \ac{CAS} number. The input needs to be input in the
+   form \code{<num>-<num>-<num>}.
+ \Option{PubChem}\optional The PubChem number.
+\end{beschreibung}
+
+The \key{CAS} field processes the number using the macro \cmd{CAS}{<number>}
+which is defined like this:
+\begin{beispiel}[code only]
+ \def\@CAS#1-#2-#3{\iupac{#1\-#2\-#3}}
+ \NewDocumentCommand\CAS{m}{\@CAS#1}
+\end{beispiel}
+You're free to redefine it to your needs.
+
+\subsubsection{Style-dependend Fields}
+\substances defines the style `default' which is loaded if no other style has
+been specified. It defines the following additional fields and loads the
+packages \paket{chemfig} and \paket{siunitx}.
+\begin{beschreibung}
+ \Option{formula}\optional The molecular formula of the substance. The field's
+   input is parsed with \paket{chemmacros}' command
+   \cmd{ch}.
+ \Option{structure}\optional The structural formula of the substance. The field's
+   input is parsed with \paket{chemfig}'s command \cmd{chemfig}.
+ \Option{mp}\optional The boiling point. The field's entry is input into
+   the \paket{siunitx} command \cmd{SI} in the following way:
+   \cmd{SI}{<field>}\ma{\cmd{celsius}}.
+ \Option{bp}\optional The melting point. The field's entry is input into
+   the \paket{siunitx} command \cmd{SI} in the following way:
+   \cmd{SI}{<field>}\ma{\cmd{celsius}}.
+ \Option{density}\optional The density. The field's entry is input into
+   the \paket{siunitx} command \cmd{SI} in the following way:
+   \cmd{SI}{<field>}\ma{\cmd{gram}\cmd{per}\cmd{cmc}}.
+ \Option{phase}\optional The state of aggregation.
+ \Option{pKa}\optional The \pKa\ value. The field's entry is input into the
+   \paket{siunitx} command \cmd{num}.
+ \Option{pKa1}\optional The first of several \pKa\ values. The field's entry is
+   input into the \paket{siunitx} command \cmd{num}.
+ \Option{pKa2}\optional The second of several \pKa\ values. The field's entry is
+   input into the \paket{siunitx} command \cmd{num}.
+ \Option{pKb}\optional The \pKb\ values. The field's entry is input into the
+   \paket{siunitx} command \cmd{num}.
+ \Option{pKb1}\optional The first of several \pKb\ values. The field's entry is
+   input into the \paket{siunitx} command \cmd{num}.
+ \Option{pKb2}\optional The second of several \pKb\ values. The field's entry is
+   input into the \paket{siunitx} command \cmd{num}.
+ \Option{pictograms}\optional The GHS pictograms. This field takes a list
+   of pictogram names as they're input into \paket{chemmacros}' command
+   \cmd{ghspic}.
+ \Option{H}\optional The H statements. This field takes a list
+   of numbers as they're input into \paket{chemmacros}' command
+   \cmd{ghs}{h}\ma{<number>}.
+ \Option{P}\optional The P statements. This field takes a list
+   of pictogram names as they're input into \paket{chemmacros}' command
+   \cmd{ghs}{p}\ma{<number>}.
+ \Option{EUH}\optional The EUH statements. This field takes a list
+   of pictogram names as they're input into \paket{chemmacros}' command
+   \cmd{ghs}{h}\ma{<number>}.
+ \Option{LD50}\optional The \ac{LD50} in \si{\milli\gram\per\kilo\gram}. The
+   field's entry is input into the \paket{siunitx} command \cmd{SI} in the
+   following way: \cmd{SI}{<field>}\ma{\cmd{milli}\cmd{gram}\cmd{per}\cmd{kilo}\cmd{gram}}.
+\end{beschreibung}
+
+\subsection{Define Custom Styles}\label{ssec:styles}
+\subsubsection{Background}
+You might have other needs for fields than the ones defined by \substances and
+the `default' style. You can easily define your own style which means that you
+save a file with the name \code{substances-<style>.def}. In it you save the
+commands you need and use the command \cmd{DeclareSubstanceProperty}, which is
+explained in the next section, to declare your own fields.
+
+Please beware that this style file is loaded by the package when the \code{expl3}
+namespace is active. This means that all spaces are ignored and you need to use
+\code{\textasciitilde} if you need a space. It also means that \code{\_} and
+\code{:} are letters (as is \code{{\makeatletter @}}). Should you ever decide to
+call \cmd{ExplSyntaxOff} to turn off the \code{expl3} namespace \emph{don't} forget
+to use \cmd{ExplSyntaxOn} at the end of the file!
+
+\subsubsection{Declare New Fields or Change Existing Fields}
+You might want other fields or change the definition of the predefined ones.
+For this there's
+\begin{beschreibung}
+ \Befehl{DeclareSubstanceProperty}*{<field name>}\oa{<pre code>}\oa{<post code>}
+\end{beschreibung}
+This command declares a new property field for a substance. The star makes the
+property a required one which means an error will be issued if a substance is
+declared without it. The optional arguments \code{<pre code>} and \code{<post code>}
+specify any code that should be input directly before or after the field entry,
+respectively. The \code{<pre code>} may end with a command that takes one mandatory
+argument. In this case the field entry will be its argument.
+
+The following example would define a field \key{EC} which uses a custom command
+to parse the field entry. The \ac{EC} is assigned to chemical substances
+for regulatory purposes within the European Union by the regulatory authorities.
+\begin{beispiel}[code only]
+ \makeatletter
+ \def\@EC#1-#2-#3{#1-#2-#3}
+ \newcommand*\EC[1]{\@EC#1}
+ \makeatother
+ \DeclareSubstanceProperty{EC}[\EC]
+\end{beispiel}
+For further examples of the usage of pre and post code look at the definition of
+the \key{name} and the \key{mp} field:
+\begin{beispiel}[code only]
+ \DeclareSubstanceProperty*{name}[\iupac]
+ \DeclareSubstanceProperty{mp}[\SI][{\celsius}]
+\end{beispiel}
+
+
+\section{Retrieving the Data}
+There are two commands defined by \substances that allow the retrieving of the
+data. The command \cmd{chem} is intended as user command, the command
+\cmd{GetSubstanceProperty} can be used to define your own user command (perhaps
+in your own style file, see section~\ref{ssec:styles}).
+\begin{beschreibung}
+ \Befehl{chem}*[<pre>]\oa{<post>}\ma{<id>}\oa{<property>}
+ \Befehl{GetSubstanceProperty}{<id>}\ma{<property>}
+\end{beschreibung}
+If the command \cmd{chem} is called without the \oa{<property>} argument the
+\code{name} entry will be called. The starred version calls the \code{alt} entry
+if it is defined and the \code{name} entry otherwise. The arguments \oa{<pre>}
+and \oa{<post>} add arbitrary input before or after the output, respectively.
+
+All of the next examples use the data defined in the file \code{substances-examples.sub}
+that is part of this package, see section~\ref{sec:examples}.
+\begin{beispiel}
+ \chem{H2SO4}[structure] \newline
+ \chem{H2SO4} has the boiling point \(\chem[T_b =]{H2SO4}[bp]\) and a
+ density of \(\chem[\rho =]{H2SO4}[density]\).
+
+ Compare the melting points of methane and ethane,
+ \(\chem[T_m=]{methane}[mp]\) and \(\chem[T_m=]{ethane}[mp]\),
+ with the boiling points \(\chem[T_b=]{methane}[bp]\) and
+ \(\chem[T_b=]{ethane}[bp]\).
+ 
+ \chem{NaCl} has the \ac{CAS} number \chem{NaCl}[CAS].
+ 
+ \chem{acetone} (\chem*{acetone}) is the most simple ketone:
+ 
+ \chem{acetone}[structure]
+\end{beispiel}
+
+The following code creates table~\ref{tab:methane}.
+\begin{beispiel}[code and float]
+\begin{table}[htp]
+\centering\chemsetup[ghsystem]{hide}
+\sisetup{scientific-notation=fixed,fixed-exponent=0,per-mode=symbol}
+\begin{tabular}{l>{\raggedright\arraybackslash}p{.6\linewidth}}
+ \toprule
+  name              & \chem{methane} \\
+  formula           & \chem{methane}[formula] \\
+                    & \chem{methane}[structure] \\
+ \midrule
+  CAS               & \chem{methane}[CAS] \\
+  PubChem           & \chem{methane}[PubChem] \\
+ \midrule
+  boiling point     & \chem{methane}[bp] \\
+  melting point     & \chem{methane}[mp] \\
+  density           & \chem{methane}[density] \\
+  molar mass        & \chem{methane}[mass] \\
+ \midrule
+                    & \chem{methane}[pictograms] \\
+  H statements      & \chem{methane}[H] \\
+  P statements      & \chem{methane}[P] \\
+ \bottomrule
+\end{tabular}
+\caption{\label{tab:methane}All properties of \chem{methane} that have been
+saved in the example database.}
+\end{table}
+\end{beispiel}
+
+\section{Additional Commands}
+\substances provides a few commands that maybe are useful in building custom
+macros for styles. A field exists if it has been defined with
+\cmd{DeclareSubstanceProperty} regardless if it has been used or not. A substance
+exists if it has been defined with \cmd{DeclareSubstance}.
+\begin{beschreibung}
+ \Befehl{GetSubstanceProperty}{<id>}\ma{<field>} \cnpkgdocarrow\ You know that
+   already: retrieve the property specified in \code{<field>} for a given substance.
+   This command is \emph{not} expandable.
+ \Befehl{RetrieveSubstanceProperty}{<id>}\ma{<field>} \cnpkgdocarrow\ Same as
+   \cmd{GetSubstanceProperty} but expandable.
+ \befehl{ForAllSubstancesDo}{<code>} Loops through all existing substances.
+   Inside \code{<code>} \code{\#1} may be used to refer to the \code{<id>} of the
+   current substance. This command is expandable.
+ \befehl{AllSubstancesSequence} A sequence of all substances. This is a sequence
+   of balanced groups each containing the \code{<id>} of a substance. This command
+   is expandable.
+ \befehl{AllSubstancesClist} A comma separated list of all substances. Every
+   \code{<id>} is separated from the next with a comma. This command is expandable.
+ \Befehl{IfSubstancePropertyTF}{<id>}\ma{<field>}\ma{<true code>}\ma{<false code>}
+   \cnpkgdocarrow\ Tests if the property \code{<field>} is defined for the
+   substance \code{<id>} and returns either \code{<true code>} or \code{<false code>}.
+   This command is expandable.
+ \Befehl{IfSubstancePropertyT}{<id>}\ma{<field>}\ma{<true code>} \cnpkgdocarrow\
+   Tests if the property \code{<field>} is defined for the substance \code{<id>}
+   and returns \code{<true code>} if it is. This command is expandable.
+ \Befehl{IfSubstancePropertyF}{<id>}\ma{<field>}\ma{<false code>} \cnpkgdocarrow\
+   Tests if the property \code{<field>} is defined for the substance \code{<id>}
+   and returns \code{<false code>} if it isn't. This command is expandable.
+ \Befehl{IfSubstanceFieldTF}{<field>}\ma{<true code>}\ma{<false code>}
+   \cnpkgdocarrow\ Tests if the property \code{<field>} exists and returns either
+   \code{<true code>} or \code{<false code>}. This command is expandable.
+ \Befehl{IfSubstanceFieldT}{<field>}\ma{<true code>} \cnpkgdocarrow\
+   Tests if the property \code{<field>} exists and returns \code{<true code>} if
+   it does. This command is expandable.
+ \Befehl{IfSubstanceFieldF}{<field>}\ma{<false code>} \cnpkgdocarrow\
+   Tests if the property \code{<field>} exists and returns \code{<false code>} if
+   it doesn't. This command is expandable.
+ \Befehl{IfSubstanceExistTF}{<id>}\ma{<true code>}\ma{<false code>}
+   \cnpkgdocarrow\ Tests if the property \code{<field>} exists and returns either
+   \code{<true code>} or \code{<false code>}. This command is expandable.
+ \Befehl{IfSubstanceExistT}{<id>}\ma{<true code>} \cnpkgdocarrow\
+   Tests if the substance \code{<id>} exists and returns \code{<true code>} if
+   it does. This command is expandable.
+ \Befehl{IfSubstanceExistF}{<id>}\ma{<false code>} \cnpkgdocarrow\
+   Tests if the substance \code{<id>} exists and returns \code{<false code>} if
+   it doesn't. This command is expandable.
+\end{beschreibung}
+
+\begin{beispiel}
+Just to demonstrate how these commands can be used. And to get
+our demonstration index filled.\par
+\newcounter{substances}
+\ForAllSubstancesDo{%
+  \ifnum0=\value{substances}\relax
+  \else, \fi
+  \stepcounter{substances}%
+  \chem{#1}%
+  \IfSubstancePropertyT{#1}{alt}{
+    (\chem*{#1})}}
+\end{beispiel}
+
+\section{Create an Index}\label{sec:index}
+When \substances is called with \key{index}{true} the command \cmd{chem} will
+add index entries each time it is used. In this case the entries of the fields
+\key{name}, \key{sort}, \key{alt} and \key{altsort} will be expanded during the
+process. You should keep that in mind if some error arises. It might be due to
+a \cmd{textbf} or similar in your database. In this case you either need to
+replace it with some robust command or put a \cmd{noexpand} in front of it.
+
+Alternative names as specified in the \key{alt} also get an index entry with a
+reference to the one of the corresponding \key{name} field. The entry of the
+\key{name} field in this case gets the \key{alt} name appended in braces.
+
+This behaviour is not customizable for the time being. It is planned for future
+versions of this package, though.
+
+As a demonstration an index for all chemicals used in this documentation is
+created with the help of the package \paket{imakeidx}.
+
+\subsection{Formatting Commands}
+The index entries are formatted with the following commands. You can redefine
+them to your needs. If you do make sure they have the same number of required
+arguments and are expandable!
+\begin{beschreibung}\makeatletter
+ \Befehl{SubstanceIndexNameEntry}\code{\#1\#2}\ma{\#1@\#2} \cnpkgdocarrow\
+   Formats the name if no \key{alt} field is given. \code{\#1} refers to the
+   \key{sort} field entry and \code{\#2} refers to the \key{name} field entry.
+ \Befehl{SubstanceIndexNameAltEntry}\code{\#1\#2\#3}\ma{\#1@\#2 (\#3)}
+   \cnpkgdocarrow\ Formats the name if also the \key{alt} field is given.
+   \code{\#1} refers to the \key{sort} field entry, \code{\#2} refers to the
+   \key{name} field entry, and \code{\#3} to the \key{alt} field entry.
+ \Befehl{SubstanceIndexAltEntry}\code{\#1\#2\#3}\ma{\#1@\#3|see\#2} \cnpkgdocarrow\
+   Formats the entry for the \key{alt} field. \code{\#1} refers to the \key{altsort}
+   field entry, \code{\#2} refers to the \key{name} field entry, and \code{\#3}
+   to the \key{alt} field entry.
+\end{beschreibung}
+
+\subsection{Using makeidx}
+Using the option \key{index}{true} with the standard way to create an index will
+add the entries \cmd{index}{<name>} to the index. This means you would mix them
+with other entries if you have any. Below a sample document is shown that needs
+to be compiled with \code{pdflatex}, \code{makeindex} and again with \code{pdflatex}.
+\begin{beispiel}[code only]
+\documentclass{article}
+\usepackage[T1]{fontenc}
+\usepackage[index]{substances}
+\LoadSubstances{substances-examples}
+
+\usepackage{makeidx}
+\makeindex
+\begin{document}
+
+\newcounter{substances}
+\ForAllSubstancesDo{%
+  \ifnum0=\value{substances}\relax
+  \else, \fi
+  \stepcounter{substances}\chem{#1}}
+
+\printindex
+\end{document}
+\end{beispiel}
+
+\subsection{Using splitidx}
+Maybe a seperate index for the chemicals will make more sense. In this case you
+could use the package \paket{splitidx}. \substances will recognize this and
+create \cmd{sindex}[\cmd{jobname}-chem]{<name>} entries each time \cmd{chem} is
+used. The sample document below needs to be compiled with \code{pdflatex},
+\code{splitindex} and again with \code{pdflatex}.
+\begin{beispiel}[code only]
+\documentclass{article}
+\usepackage[T1]{fontenc}
+\usepackage[index]{substances}
+\LoadSubstances{substances-examples}
+
+\usepackage{splitidx}
+\makeindex
+\newindex[Chemicals]{\jobname-chem}
+\begin{document}
+
+\newcounter{substances}
+\ForAllSubstancesDo{%
+  \ifnum0=\value{substances}\relax
+  \else, \fi
+  \stepcounter{substances}\chem{#1}}
+
+\printindex[\jobname-chem]
+\end{document}
+\end{beispiel}
+
+\subsection{Using imakeidx}
+Another way to create multiple indexes is the package \paket{imakeidx}. \substances
+recognizes its usage and creates index entries \cmd{index}[\cmd{jobname}-chem]{<name>}.
+The sample document below needs to be compiled with \code{pdflatex -{}-shell-escape}.
+\begin{beispiel}[code only]
+\documentclass{article}
+\usepackage[T1]{fontenc}
+\usepackage[index]{substances}
+\LoadSubstances{substances-examples}
+
+\usepackage{imakeidx}
+\makeindex[name=\jobname-chem,title=Chemicals]
+\begin{document}
+
+\newcounter{substances}
+\ForAllSubstancesDo{%
+  \ifnum0=\value{substances}\relax
+  \else, \fi
+  \stepcounter{substances}\chem{#1}}
+
+\printindex[\jobname-chem]
+\end{document}
+\end{beispiel}
+
+\section{The Example Database}\label{sec:examples}
+The following code shows the example database \code{substances-examples.sub}
+that is part of this package.
+
+\lstinputlisting[basicstyle=\ttfamily\footnotesize]{substances-examples.sub}
+
+\appendix
+\printindex[\jobname-chem]
+\printindex
+\end{document}
\ No newline at end of file