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.\"     Title: CHEMEQ
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.\"     Title: CHEMEQ
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.\"    Author: Georges Khaznadar <georgesk@debian.org>
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.\"    Author: Georges Khaznadar <georgesk@debian.org>
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.\" Generator: DocBook XSL Stylesheets v1.79.1 <http://docbook.sf.net/>
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.\" Generator: DocBook XSL Stylesheets v1.76.1 <http://docbook.sf.net/>
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.\"      Date: 12/02/2016
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.\"      Date: 06/19/2013
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.\"    Manual: User Manuals
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.\"    Manual: User Manuals
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.\"    Source: chemeq 2.10
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.\"    Source: chemeq 2.10
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.\"  Language: English
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.\"  Language: English
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.\"
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.\"
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.TH "CHEMEQ" "1" "12/02/2016" "chemeq 2.10" "User Manuals"
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.TH "CHEMEQ" "1" "06/19/2013" "chemeq 2.10" "User Manuals"
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.\" -----------------------------------------------------------------
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.\" -----------------------------------------------------------------
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.\" * Define some portability stuff
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.\" * Define some portability stuff
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.\" -----------------------------------------------------------------
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.\" -----------------------------------------------------------------
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.\" ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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.\" ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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.\" http://bugs.debian.org/507673
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.\" http://bugs.debian.org/507673
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.HP \w'\fBchemeq\fR\ 'u
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.HP \w'\fBchemeq\fR\ 'u
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\fBchemeq\fR [\fB\-h\fR] [\fB\-v\fR]
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\fBchemeq\fR [\fB\-h\fR] [\fB\-v\fR]
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.SH "DESCRIPTION"
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.SH "DESCRIPTION"
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.PP
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.PP
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\fBchemeq\fR
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\fBchemeq\fR
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is a chemical equation analyzer\&. It is a fast lexical and syntaxic analyser which helps to find out chemical information embedded in source chemical equations\&. Data can be output in various sophisticated formats, depending on options\&. \*(Aqchemeq\*(Aq defaults to \*(Aqchemeq \-mlcwCn\*(Aq\&.
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is a chemical equation analyzer\&. It is a fast lexical and syntaxic analyser which helps to find out chemical informations embedded in source chemical equations\&. Data can be output in various sophisticated formats, depending on options\&. \*(Aqchemeq\*(Aq defaults to \*(Aqchemeq \-mlcwCn\*(Aq\&.
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.SH "OPTIONS"
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.SH "OPTIONS"
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.PP
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.PP
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\fB\-M\fR
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\fB\-M\fR
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.RS 4
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.RS 4
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Outputs al list of space separated molecular weights\&.
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Outputs al list of space separated molecular weights\&.
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\fBL\fRaTeX string representing the chemical equation\&.
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\fBL\fRaTeX string representing the chemical equation\&.
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.RE
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.RE
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.PP
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.PP
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\fB\-c\fR
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\fB\-c\fR
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.RS 4
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.RS 4
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Outputs a message giving information about the Conservation of elements and charges in the equation\&. \*(AqOK\*(Aq means that both elements and electric charges are balanced\&.
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Outputs a message giving informations about the Conservation of elements and charges in the equation\&. \*(AqOK\*(Aq means that both elements and electric charges are balanced\&.
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.RE
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.RE
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.PP
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.PP
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\fB\-w\fR
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\fB\-w\fR
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.RS 4
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.RS 4
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Outputs the LaTeX string representing the Gulder\-\fBW\fRaage equation related to the input chemical equation, or the Nernst equation, if the input equation is a redox semi\-equation\&.
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Outputs the LaTeX string representing the Gulder\-\fBW\fRaage equation related to the input chemical equation, or the Nernst equation, if the input equation is a redox semi\-equation\&.
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.RE
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.RE
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.PP
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.PP
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\fB\-W\fR
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\fB\-W\fR
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.RS 4
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.RS 4
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Changes the behavior of the renderer for some versions of
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Changes the behavior of the renderer for some versions of
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\fBW\fRims : works around a bug with the macro \erightarrow\&.
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\fBW\fRims : works around a bug whith the macro \erightarrow\&.
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.RE
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.RE
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.PP
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.PP
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\fB\-h\fR
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\fB\-h\fR
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.RS 4
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.RS 4
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Displays
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Displays
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.RE
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.RE
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.SH "EXAMPLES"
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.SH "EXAMPLES"
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.PP
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.PP
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\fBecho "1/2 Cu^2+ + OH\- \-> 1/2Cu(OH)2s" | chemeq\fR
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\fBecho "1/2 Cu^2+ + OH\- \-> 1/2Cu(OH)2s" | chemeq\fR
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.RS 4
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.RS 4
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will display information about the reaction of hydroxyde and Cu II ions\&.
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will display informations about the reaction of hydroxyde and Cu II ions\&.
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.RE
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.RE
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.PP
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.PP
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\fBecho "MnO4^\- + 8H3O^+ + 5e\- \-\-> Mn^2+ + 12 H2O" | chemeq\fR
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\fBecho "MnO4^\- + 8H3O^+ + 5e\- \-\-> Mn^2+ + 12 H2O" | chemeq\fR
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.RS 4
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.RS 4
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will display information about the reaction of reduction of permanganate ions in an acid environment\&.
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will display informations about the reaction of reduction of permanganate ions in an acid environment\&.
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.RE
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.RE
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.PP
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.PP
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\fBecho "MnO4^\- + 8H3O^+ + 5e\- \-\-> Mn^2+ + 12 H2O" | chemeq \-w\fR
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\fBecho "MnO4^\- + 8H3O^+ + 5e\- \-\-> Mn^2+ + 12 H2O" | chemeq \-w\fR
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.RS 4
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.RS 4
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will display the LaTeX format for the Nernst law related to the reduction of permanganate ions in an acid environment\&.
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will display the LaTeX format for the Nernst law related to the reduction of permanganate ions in an acid environment\&.
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.RE
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.RE
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.SH "NOTES"
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.SH "NOTES"
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.PP
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.PP
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\fBsyntax of ions\fR
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\fBsyntax of ions\fR
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.RS 4
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.RS 4
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although in some cases, shorter expressions are successfully parsed, it is safer to consider that an "up arrow" (^) must be put before the charge symbols of an ion\&. Examples : H3O^+, Fe(CN)6^4\-, OH^\-
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allthough in some cases, shorter expressions are sucessfully parsed, it is safer to consider that an "up arrow" (^) must be put before the charge symbols of an ion\&. Examples : H3O^+, Fe(CN)6^4\-, OH^\-
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.RE
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.RE
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.PP
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.PP
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\fBComposing chemical equations\fR
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\fBComposing chemical equations\fR
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.RS 4
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.RS 4
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Two operators are defined, # as an additive oprator and ~ (tilde) as a substractive operator: they allow one to compose several chemical equations
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Two operators are defined, # as an additive oprator and ~ (tilde) as a substractive operator: they allow to compose several chemical equations
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.sp
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.sp
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\fB echo "MnO4^\- + 8H3O^+ + 5e\- \-\-> Mn^2+ + 8 H2O ~ 5Fe^3+ + 5e\- \-> 5Fe^2+" | chemeq\fR
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\fB echo "MnO4^\- + 8H3O^+ + 5e\- \-\-> Mn^2+ + 8 H2O ~ 5Fe^3+ + 5e\- \-> 5Fe^2+" | chemeq\fR
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.sp
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.sp
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will display the pure redox equation from the first equation, minus the second one\&. Electrons are simplified\&. So it will be equivalent to:
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will display the pure redox equation from the first equation, minus the second one\&. Electrons are simplified\&. So it will be equivalent to:
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.sp
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.sp
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which is their combination\&.
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which is their combination\&.
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.RE
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.RE
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.PP
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.PP
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\fBMutiplying a chemical equation by one coefficient\fR
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\fBMutiplying a chemical equation by one coefficient\fR
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.RS 4
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.RS 4
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The operator * permits one to multiply a whole equation by one coefficient which may be a fraction\&. Here is an example:
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The operator * permits to multiply a whole equation by one coefficient which may be a fraction\&. Here is an example:
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.sp
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.sp
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\fB echo "5 * Fe^3+ + e\- \-> Fe^2+" | chemeq \fR
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\fB echo "5 * Fe^3+ + e\- \-> Fe^2+" | chemeq \fR
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.sp
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.sp
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will be equivalent to
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will be equivalent to
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.sp
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.sp
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.RS 4
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.RS 4
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The two previous techniques can be used at the same time, which enables you to make more comlicated combinations, like this one:
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The two previous techniques can be used at the same time, which enables you to make more comlicated combinations, like this one:
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.sp
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.sp
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\fB echo "Fe^3+ + e^\- \-> Fe^2+ (0\&.77 V) # Fe^2+ + 6CN^\- \-> Fe(CN)6^4\- (Kfa=1e24) ~ Fe^3+ + 6CN^\- \-> Fe(CN)6^3\- (Kfb=1e31)" | chemeq \fR
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\fB echo "Fe^3+ + e^\- \-> Fe^2+ (0\&.77 V) # Fe^2+ + 6CN^\- \-> Fe(CN)6^4\- (Kfa=1e24) ~ Fe^3+ + 6CN^\- \-> Fe(CN)6^3\- (Kfb=1e31)" | chemeq \fR
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.sp
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.sp
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which will work as expected, and yield a good value for the stan\(hy dard potential of the redox couple of hexacyanoferrate II and III ions\&.
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which will work as expected, and yeld a good value for the stan\(hy dard potential of the redox couple of hexacyanoferrate II and III ions\&.
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.RE
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.RE
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.SH "KNOWN BUGS"
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.SH "KNOWN BUGS"
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.PP
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.PP
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When not specified, chemical entities coming from the standard input are believed to be in aqueous solutions\&. Water is considered by default as the main solvent\&. Only one liquid (aqueous) phase is currently taken in account\&. All solid chemical entities are considered as parts of separated phases\&. Suffixes _s, _g and _aq can be used to enforce the type of some chemical entities\&. There may be problemes when you write a standard potential with no decimal dot\&. For example, the entry
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When not specified, chemical entities coming from the standard input are believed to be in aqueous solutions\&. Water is considered by default as the main solvent\&. Only one liquid (aqueous) phase is currently taken in account\&. All solid chemical entities are considered as parts of separated phases\&. Suffixes _s, _g and _aq can be used to enforce the type of some chemical entities\&. There may be problemes when you write a standard potential with no decimal dot\&. For example, the entry
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\fBMn^2+ + 2e^\- \-> Mn_s (\-1 V)\fR
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\fBMn^2+ + 2e^\- \-> Mn_s (\-1 V)\fR