diff options
author | Karl Berry <karl@freefriends.org> | 2017-01-29 22:31:38 +0000 |
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committer | Karl Berry <karl@freefriends.org> | 2017-01-29 22:31:38 +0000 |
commit | b637e30bd75f158479a9b3d56468f3c405a2d9ae (patch) | |
tree | 090c31d4b7390b879032dce87fc7893b2c0b1fb6 /Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | |
parent | 0a15fbc2acd454966261b5cb52c8ae35a36b62a6 (diff) |
mcf2graph (29jan17)
git-svn-id: svn://tug.org/texlive/trunk@43081 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex')
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 298 |
1 files changed, 218 insertions, 80 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index d3030c9aef9..a3468a88fc1 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2017.01.15 +% Molecular Coding Format manual by Akira Yamaji 2017.01.29 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} %%%%\usepackage{graphicx} @@ -62,6 +62,7 @@ \maketitle \begin{center} Located at http://www.ctan.org/pkg/mcf2graph \end{center} %----------------------------------------------------------------------------- +\thispagestyle{empty} \vspace{10mm} {\@strufont% \makebox[10mm]{}\char1 \raisebox{10mm}{\char2 }\char3 \raisebox{10mm}{\char4}\\ @@ -71,11 +72,13 @@ \makebox[10mm]{}\char17\raisebox{10mm}{\char18}\char19\raisebox{10mm}{\char20}\\} %----------------------------------------------------------------------------- \twocolumn +\thispagestyle{empty} \tableofcontents %----------------------------------------------------------------------------- \linethickness{0.08mm}% %---------------------------------------------------------------------------- \newpage +\setcounter{page}{1} \section{Introduction} Molecular Coding Format(MCF) is new linear notation represent chemical structure diagrams. @@ -540,7 +543,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ <30,Ph,@(2,5)N,2:red,5:blue,3=green \end{verbatim} %%%%\MCFstructure % for Metafont -\includegraphics{mcf_man_soc-060.eps}% for dvipdfmx +\includegraphics{mcf_man_soc-064.eps}% for dvipdfmx \advance\fontnum\@ne\relax\advance\tempnum\@ne\relax% %----------------------------------------------------------------------------- \subsubsection{Make block} @@ -885,7 +888,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \subsubsection{Atom frame} \begin{verbatim} sw_atom_frame:=1; - MCf(<30,Ph,1:/Cl,4:/COOH,3:/OH) + MCf(<30,COOH,!0,COOH) ** default: sw_atom_frame=0 \end{verbatim} \MCFstructure @@ -935,22 +938,46 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ p[m]: molecular origin position (1<=m<=molecular count) +(Function) + puts(pos)(string): + put string at pos + use_font(wd#): + make string font for puts() + (font width = wd#) + draw_vector(pos,angle,length): + draw vector at pos + + %---------------------------------- beginfont() - sw_mol_frame:=1; - MCd(1,0.8)(0.1,0.5)(<30,Ph,2:/OH,5:/OH) + sw_font_frame:=3; + %---------------------------------- + MCd(1,0.8)(0.1,0.5) + (<30,Ph,2:/OH,5:/OH) MCd(1,0.8)(0.9,0.5) (<30,?6,$(3,6)dl,@(2,5)//O) + %---------------------------------- EXT( - draw ((0,0)--(25mm,0)--(21mm,2mm)) - shifted (0.3w,0.5h); - drawdot p0 withpen pencircle scaled 2mm; - drawdot p1 withpen pensquare scaled 2mm; - drawdot p2 withpen pensquare scaled 2mm; + draw ((0,0)--(25mm,0)--(21mm,2mm)) + shifted (0.3w,0.52h); + draw ((4mm,-2mm)--(0,0)--(25mm,0)) + shifted (0.3w,0.48h) + draw fullcircle scaled 3mm + shifted p0; + drawdot p1 + withpen pencircle scaled 2mm; + drawdot p2 + withpen pensquare scaled 2mm; + %---------------------------------- + use_font(5pt#); + puts((0.4w,0.6h))("Oxidation"); + puts((0.4w,0.35h))("Reduction"); ) + %---------------------------------- endfont \end{verbatim} -\MCFstructure +\MCFstructure\\ %----------------------------------------------------------------------------- +\newpage \subsection{Function ext()} \begin{verbatim} (Extra graphic to molecule) @@ -962,14 +989,22 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ p[m]: atom position of A[m] a[m]: branch angle of A[m] (1<=m<=atom count) - draw_vector(position,angle,length) beginfont() - MCf(<30,Ph,3:/F,4:/Cl) - ext(draw p0--(p0+(wd,0)) - --(p0+(wd,ht); - draw_vector(p6,a6-180,l); - ) + %------------------------------- + MCd(1,0.9)(0.1,0.5)(<30,Ph,3:/F,4:/Cl) + ext( + drawdot p0 withpen pencircle scaled 2mm; + draw p0--(p0+(wd,0))--(p0+(wd,ht)); + ) + %------------------------------- + MCd(1,0.9)(0.9,0.5)(<30,Ph,3:/F,4:/Cl) + ext( + draw_vector(p6,a6-180,l); + drawdot p0 withpen pensquare scaled 2mm; + draw p0--(p0+(wd,0))--(p0+(wd,ht)); + ) + %------------------------------- endfont \end{verbatim} \MCFstructure @@ -994,15 +1029,28 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \end{verbatim} \MCFstructure\MCFstructure\MCFstructure %----------------------------------------------------------------------------- +\newpage \section{Output information} %----------------------------------------------------------------------------- \subsection{Output molecular information} \begin{verbatim} -var3:="calc_weight"; tag3:="cMW"; -var4:="calc_formula"; tag4:="cFM"; +tag3:="cMW"; var3:="calc_weight"; +tag4:="cFM"; var4:="calc_formula"; +%----------------------------------------- +beginfont() + MCf(<30,?6,3=d, + @(2,6)N,@(2,6)/_,@(1,5)//O, + |,-4=?5,2=dl,@(1,3)N,3:/_) +endfont +%----------------------------------------- + %% Output to mcf_man_soc-info.aux %% ..... ;C:85;cMW:194.19174;cFM:C8H10N4O2 +** default value + tag1:="F"; var1:="jobname"; + tag2:="C"; var2:="char_num"; + cMW:calculated molecular weight cFM:calculated molecular formula \end{verbatim} @@ -1051,29 +1099,77 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \begin{verbatim} tag3:="NO"; var3:="inf_NO"; tag4:="EN"; var4:="inf_EN"; - sw_auxfix:=1; auxtag_out; + sw_auxfix:=1; + auxtag_out; % output tag list + %-------------------------------------- beginfont("EN:Cholesterol","NO:1") - MCf(<30,?6,$(-4,-2)?6,-4=?5,7=dl, + MCf( + <30,?6,$(-4,-2)?6,-4=?5,7=dl, 1:*/OH,@(4,12)*/_^60,9:*/H^60, 10:/*H^180,11:/*H^-60,17:/*H^-54, - -1\^18,/*_,-60,!3,/_,!) + -1\^18,/*_,-60,!3,/_,! + ) endfont + %-------------------------------------- beginfont(......) ........... endfont + %-------------------------------------- .............. %% Output to mcf_man_soc-info.aux %% F;C;NO;EN mcf_man_soc;91;1;Ampicillin ........................... + ........................... + ** default sw_auxfix=0 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- \newpage \section{MCF example} -\subsection{Warfarin} +%----------------------------------------------------------------------------- +\subsection*{Acetamiprid} +\begin{verbatim} + <30,Ph,2:N,1:/Cl, + 4\,!,N,/_,!,/_,!!,N,!,CN +\end{verbatim} +\MCFstructure +%----------------------------------------------------------------------------- +\subsection*{Fenitrothion} +\begin{verbatim} + <30,!,O,!,P,//S,/O!^160,!,O,!, + |,Ph,3:/_,4:/NO2 +\end{verbatim} +\MCFstructure +%----------------------------------------------------------------------------- +\subsection*{Permethrin} +\begin{verbatim} + <-30,?3,2^-35:*/_,2^35:/*_, + 1\,!!,/Cl,!,Cl, + 3\,//O,!,O,!2,|,Ph, + 3\,O,-60,Ph +\end{verbatim} +\MCFstructure +%----------------------------------------------------------------------------- +\subsection*{Endosulfan} +\begin{verbatim} + <26,?7,7=?6[13],11*,208~wf`1.45,&8~wb, + 10=d,@(3,5)O,4:S,4://O, + @(8,9,10,11,12^-210,12^-150)/Cl +\end{verbatim} +\MCFstructure +%----------------------------------------------------------------------------- +\subsection*{Luciferin} +\begin{verbatim} + <30,Ph,3=?5,8\,?5,$(9,16)d, + @(9,14)N,@(7,11)S, + 1:/OH,-2:*/COOH +\end{verbatim} +\MCFstructure +%----------------------------------------------------------------------------- +\subsection*{Warfarin} \begin{verbatim} <30,Ph,3=?6,8=dl, 10:O,7:/OH,9://O, @@ -1081,7 +1177,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Limonin} +\subsection*{Limonin} \begin{verbatim} <30,?6,$(-3,-4)?6,-5=?3, -2=wf,-1=wb,6=?5,-4=?6,-5=wf, @@ -1092,7 +1188,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Sesamine} +\subsection*{Sesamine} \begin{verbatim} <54,?5,1=?5, @(4,7)O,@(1^-54,2^54)*/H, @@ -1101,7 +1197,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Colchicine} +\subsection*{Colchicine} \begin{verbatim} <30,Ph,@(1,2,6)/O!, -4=?7,-5=?7, @@ -1110,7 +1206,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Lycorine} +\subsection*{Lycorine} \begin{verbatim} <30,Ph, -4=?6,-2=?6,6=?5,(9,12)=?5[3], @@ -1121,7 +1217,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Gibberellin} +\subsection*{Gibberellin} \begin{verbatim} <18,?5,3=?7,5=?6[12], 8*,160`1.3,&3, @@ -1132,7 +1228,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Quinine} +\subsection*{Quinine} \begin{verbatim} <30,Ph,3=Ph,7:N,6:/O!, 10\,*/OH,/H~zf^-60,!, @@ -1142,7 +1238,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Atoropin} +\subsection*{Atoropin} \begin{verbatim} <-30,O,!,//O,!,!,Ph, #1\~zb^-120, @@ -1151,7 +1247,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Rotenone} +\subsection*{Rotenone} \begin{verbatim} <-60,?5,$(-3,-2,-3,-4)?6, $(7,9,-2,-4)dl,$(3,17)dr, @@ -1160,7 +1256,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Pyrethrin I} +\subsection*{Pyrethrin I} \begin{verbatim} <30,?3,@(3^35~wf,3^-35~zf)/_, 1*\,!!,iPr,2\*,//O,!,O,-36~zb,|, @@ -1168,7 +1264,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Validamycin} +\subsection*{Validamycin} \begin{verbatim} <30,?6,@(5,6)/OH,3:/!OH>rl, #4\,O,-60,|,?6,2:O,@(3,4,5)/OH,6:/!OH, @@ -1176,7 +1272,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsection{Paclitaxel} +\subsection*{Paclitaxel} \begin{verbatim} ?6,5=d,3*,{,``1,36,45,45,45,45,},, -4=?6,-4=?4,-1=wb,-3=wf,-1:O,||, @@ -1201,6 +1297,8 @@ font_wd#:=60mm#; % font width > font_ht#:=40mm#; % font height > var3:="cal_MW"; tag3:="cMW"; > AUX file table var4:="cal_FM"; tag4:="cFM"; > +%%%% sw_report:=1; > Report output +%%%% sw_MOLout:=1; > MOL file output outputformat:="png"; hppp:=vppp:=0.1; > PNG output outputtemplate:="%j-%3c.png"; > %------------------------------------------------------------------------- @@ -1218,10 +1316,35 @@ beginfont("NO:2","EN:Cholesterol") > begin font(information) -1\^17,/*_,!4,/_,!) > end MCF endfont > end font %------------------------------------------------------------------------ +beginfont("NO:3","EN:Limonin") > begin font(information) + MCf(<30,?6,$(-3,-4)?6, > begin MCF (3) + -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, > + @(13,15,17,20)O,@(3,12,21)//O, > + @(4~wf^60,8~zf^60,18^35,18^-35)/_, > + @(1^60,5^180,16^60)/*H, > + 14\*,|,?5,$(1,4)dl,3:O) > end MCF +endfont > end font +%------------------------------------------------------------------------ +beginfont("NO:4","EN:beta-carotene) > begin font(information) + MCf(<30,?6,3=dl,@(3,5^35,5^-35)/_, > begin MCF (4) + 4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr, > + @(3,7,12,16)/_, > + |,?6,6=dl,@(6,2^35,2^-35)/_) > end MCF +endfont > end font +%------------------------------------------------------------------------ +beginfont("NO:5","EN:Gibberellin A3"); > begin font(information) + MCf(<18,?5,3=?7,5=?6[12], > begin MCF (5) + 8*,160`1.3,&3,13=dl,6=wf,8=wb, > + 5*,40~zf`1,O,60,//O^180,&14~zb, > + 2:/COOH,7://_,13:*/OH,8:/*OH, > + 14:*/_,@(1^60,4^60)*/H) > end MCF +endfont; > end font +%------------------------------------------------------------------------ bye \end{verbatim} %------------------------------------------------------------------------ \noindent% +\newpage \subsection{Information auxfile output} \paragraph{(Insert option parameter setting)} \begin{verbatim} @@ -1235,31 +1358,45 @@ bye \paragraph{(Output)} \begin{verbatim} (sw_auxfix=0) -F:mcf_man_soc;C:109;cMW:349.40462;cFM:C16H19N3O4S;EN:Ampicillin -F:mcf_man_soc;C:110;cMW:386.6532;cFM:C27H46O;EN:Cholesterol +F:mcf_man_soc;C:1;cMW:349.40462;cFM:C16H19N3O4S;EN:Ampicillin +F:mcf_man_soc;C:2;cMW:386.6532;cFM:C27H46O;EN:Cholesterol +F:mcf_exa_soc;C:3;cMW:470.5113;cFM:C26H30O8;EN:Limonin +F:mcf_exa_soc;C:4;cMW:536.8722;cFM:C40H56;EN:beta-Carotene +F:mcf_exa_soc;C:5;cMW:346.3742;cFM:C19H22O6;EN:Gibberellin A3 ..................................................... ..................................................... (sw_auxfix=1) F;C;cMW;cFM;EN -mcf_man_soc;90;349.40462;C16H19N3O4S;Ampicillin -mcf_man_soc;91;386.6532;C27H46O;Cholesterol +mcf_man_soc;1;349.40462;C16H19N3O4S;Ampicillin +mcf_man_soc;2;386.6532;C27H46O;Cholesterol +mcf_exa_soc;3;470.5113;C26H30O8;Limonin +mcf_exa_soc;4;536.8722;C40H56;beta-Carotene +mcf_exa_soc;5;346.3742;C19H22O6;Gibberellin A3 ...................................... ...................................... -( tag : variable ) -F : filename C : char number NO : serial number EN : english name -cMW : molecular weight calculated cFM : molecular formula calculated +( Tag ) +F : filename +C : char number +NO : serial number +EN : english name +JN : japanese name +FM : formula from literature data MW : molecular weight from literature data +USE : the use +cMW : molecular weight calculated +cMI : monoisotopic mass calculated +cFM : molecular formula calculated \end{verbatim} %------------------------------------------------------------------------ \newpage \noindent% -\subsection{Checklist output} +\subsection{Report output} \paragraph{(Insert option parameter setting)} \begin{verbatim} - sw_checklist:=1; - ** default : sw_checklist=0 + sw_report:=1; + ** default : sw_report=0 \end{verbatim} \paragraph{(Command line)} \begin{verbatim} @@ -1269,51 +1406,52 @@ MW : molecular weight from literature data \begin{verbatim} %------------------------------------------------------------------ % Molecular name = Caffeine -% Warnings = 0 / Expanded command = 75 -% Width * Height = 39.5496 * 36.85023 -% Shift width * height = -9.33653 * -12.77606 -% Bond length = 9.23695 Atom size = 4.12231 +% Warnings = 0 / Expanded command = 80 +% Width * Height = 54.31772 * 50.43338 +% Shift width * height = -12.59462 * -17.49146 +% Bond length = 12.75589 Atom size = 5.38914 % Atom count= 14 Bond count= 15 Ring count= 2 Hide H count= 10 %------------------------------------------------------------------ -%< NO. >< x axis , y axis >< atom >< bond >< hide_H > -% A1 ( 0 , 0 ) C 4 -% A2 ( 0.866 , -0.5 ) N 3 -% A3 ( 1.732 , 0 ) C 4 -% A4 ( 1.732 , 1 ) C 4 -% A5 ( 0.866 , 1.5 ) C 4 -% A6 ( 0 , 1 ) N 3 -% A7 ( 2.683 , -0.309 ) N 3 -% A8 ( 3.271 , 0.5 ) C 3 1 -% A9 ( 2.683 , 1.309 ) N 3 -% A10 ( 0.866 , -1.383 ) C 1 3 -% A11 ( -0.788 , 1.455 ) C 1 3 -% A12 ( 2.959 , 2.159 ) C 1 3 -% A13 ( -0.788 , -0.455 ) O 2 -% A14 ( 0.866 , 2.383 ) O 2 +%< NO. >( x axis , y axis )< atom >< bond >< hide_H > +% A1 ( 0 , 0 ) C 4 +% A2 ( 0.866 , -0.5 ) N 3 +% A3 ( 1.732 , 0 ) C 4 +% A4 ( 1.732 , 1 ) C 4 +% A5 ( 0.866 , 1.5 ) C 4 +% A6 ( 0 , 1 ) N 3 +% A7 ( 2.683 , -0.309 ) N 3 +% A8 ( 3.271 , 0.5 ) C 3 1 +% A9 ( 2.683 , 1.309 ) N 3 +% A10 ( 0.866 , -1.371 ) C 1 3 +% A11 ( -0.776 , 1.448 ) C 1 3 +% A12 ( -0.776 , -0.448 ) O 2 +% A13 ( 0.866 , 2.371 ) O 2 +% A14 ( 2.955 , 2.147 ) C 1 3 %------------------------------------------------------------------ %< NO. >< bond (sdt)><angle + ( +- )><length ( pt )> -% B1 1 -> 2 ( 1) 330 ( -30) 1 ( 9.24) -% B2 2 -> 3 ( 1) 30 ( 30) 1 ( 9.24) -% B3 3 -> 4 ( 2) 90 ( 90) 1 ( 9.24) -% B4 4 -> 5 ( 1) 150 ( 150) 1 ( 9.24) -% B5 5 -> 6 ( 1) 210 ( -150) 1 ( 9.24) -% B6 6 -> 1 ( 1) 270 ( -90) 1 ( 9.24) -% B7 3 -> 7 ( 1) 342 ( -18) 1 ( 9.24) -% B8 7 -> 8 ( 2) 54 ( 54) 1 ( 9.24) -% B9 8 -> 9 ( 1) 126 ( 126) 1 ( 9.24) -% B10 9 -> 4 ( 1) 198 ( -162) 0.66 ( 6.1) -% B11 2 -> 10 ( 1) 270 ( -90) 0.66 ( 6.1) -% B12 6 -> 11 ( 1) 150 ( 150) 0.66 ( 6.1) -% B13 9 -> 12 ( 1) 72 ( 72) 0.66 ( 6.1) -% B14 1 -> 13 ( 2) 210 ( -150) 0.66 ( 6.1) -% B15 5 -> 14 ( 2) 90 ( 90) 0.66 ( 6.1) +% B1 1 -> 2 ( 1) 330 ( -30) 1 ( 12.76) +% B2 2 -> 3 ( 1) 30 ( 30) 1 ( 12.76) +% B3 3 -> 4 ( 2) 90 ( 90) 1 ( 12.76) +% B4 4 -> 5 ( 1) 150 ( 150) 1 ( 12.76) +% B5 5 -> 6 ( 1) 210 ( -150) 1 ( 12.76) +% B6 6 -> 1 ( 1) 270 ( -90) 1 ( 12.76) +% B7 3 -> 7 ( 1) 342 ( -18) 1 ( 12.76) +% B8 7 -> 8 ( 2) 54 ( 54) 1 ( 12.76) +% B9 8 -> 9 ( 1) 126 ( 126) 1 ( 12.76) +% B10 9 -> 4 ( 1) 198 ( -162) 0.66 ( 8.42) +% B11 2 -> 10 ( 1) 270 ( -90) 0.66 ( 8.42) +% B12 6 -> 11 ( 1) 150 ( 150) 0.66 ( 8.42) +% B13 1 -> 12 ( 2) 210 ( -150) 0.66 ( 8.42) +% B14 5 -> 13 ( 2) 90 ( 90) 0.66 ( 8.42) +% B15 9 -> 14 ( 1) 72 ( 72) 0.66 ( 8.42) %------------------------------------------------------------------ % C ( 12.0107) * 8 = 96.08557 % H ( 1.00793) * 10 = 10.07935 % N ( 14.0067) * 4 = 56.0268 % O ( 15.9994) * 2 = 31.99881 -% Weight Calc: 194.19052 / Input: 194.19 / weight gap= 0.00052 -% Fomula Calc: C8H10N4O2 / Input: C8H10N4O2 / MACTCH +% Monoisotopic mass: 194.08038 +% Weight Calc: 194.1905 / Input: 194.194 / weight gap= -0.00348 +% Fomula Calc: C8H10N4O2 / Input: %================================================================== \end{verbatim}% \newpage |