Next: About this document
1200hrs-Thu-07-Nov-96.log
MECHEM is an interactive discovery program that helps ensure that no
simple multistep reaction pathways are overlooked. MECHEM is widely
applicable, it builds on the user's current knowledge of a reaction,
and it provides a convenient interface for articulating that knowledge
flexibly to the program.
This interface is organized as a hierarchical collection of contexts.
For example, if you want to specify the starting materials, you should
enter the Starting Materials context as shown below. To talk about
mechanisms that MECHEM finds, enter the Mechanisms context when it
appears. The same holds for Steps, Conjectured Species, and so on.
Type the commands shown within brackets [] to enter or quit contexts.
Starting Materials [sm]
Species catalogue [sc]
About MECHEM [ab]
Quit [q]
? sm
Add one starting material or a parenthesized list [a]
List the starting materials [l]
Delete a starting material [d]
Load from a file [f]
Show the catalogued species that MECHEM recognizes [sc]
Quit dealing with starting materials [q]
? a
starting material (or a parenthesized list): (CO H2 M MM)
Add one starting material or a parenthesized list [a]
List the starting materials [l]
Delete a starting material [d]
Load from a file [f]
Show the catalogued species that MECHEM recognizes [sc]
Quit dealing with starting materials [q]
? q
Working on (CO + H2 + M + MM) go to ()
Starting Materials [sm]
Products and Intermediates [p]
Constraints [c]
Parameters and Switches [ps]
Run MECHEM [r]
Run MECHEM and Examine Dynamic State [re]
Species catalogue [sc]
Advice [ad]
About MECHEM [ab]
Quit [q]
? p
Note: no distinction is made in this context between products and intermediates
Add one product or a parenthesized list [a]
List the products [l]
Delete a product [d]
Load from a file [f]
Show the catalogued species that MECHEM recognizes [sh]
Quit dealing with products [q]
? a
product (or a parenthesized list): (H2O CH4)
Add one product or a parenthesized list [a]
List the products [l]
Delete a product [d]
Load from a file [f]
Show the catalogued species that MECHEM recognizes [sh]
Quit dealing with products [q]
? q
Working on (CO + H2 + M + MM) go to (H2O + CH4)
Starting Materials [sm]
Products and Intermediates [p]
Constraints [c]
Parameters and Switches [ps]
Run MECHEM [r]
Run MECHEM and Examine Dynamic State [re]
Steps [st]
Species catalogue [sc]
Advice [ad]
About MECHEM [ab]
Quit [q]
? c
Add a constraint [a]
List the current constraints [l]
Quit dealing with constraints [q]
? a
Atoms [a]
Formulas [f]
Topology [to]
Structures [str]
Reactants [r]
Products [p]
Steps [st]
Sequences of Steps [ss]
Full Pathways [fp]
Quit adding constraints [q]
? f
Maximum coefficient in conjectured formulas [x]
Minimum coefficient in conjectured formulas [n]
Minimum coefficient in conjectured formulas (allow exceptions) [nx]
Maximum overall number of atoms [ma]
Maximum overall number of polyvalent atoms [mp]
Reject conjectured formula [r]
Specify list of possible conjectured formulas [sl]
Quit adding constraints on formulas [q]
? x
Element from (C H M O): C
Maximum coefficient: 1
Maximum coefficient in conjectured formulas [x]
Minimum coefficient in conjectured formulas [n]
Minimum coefficient in conjectured formulas (allow exceptions) [nx]
Maximum overall number of atoms [ma]
Maximum overall number of polyvalent atoms [mp]
Reject conjectured formula [r]
Specify list of possible conjectured formulas [sl]
Quit adding constraints on formulas [q]
? x
Element from (C H M O): O
Maximum coefficient: 2
Maximum coefficient in conjectured formulas [x]
Minimum coefficient in conjectured formulas [n]
Minimum coefficient in conjectured formulas (allow exceptions) [nx]
Maximum overall number of atoms [ma]
Maximum overall number of polyvalent atoms [mp]
Reject conjectured formula [r]
Specify list of possible conjectured formulas [sl]
Quit adding constraints on formulas [q]
? x
Element from (C H M O): M
Maximum coefficient: 3
Maximum coefficient in conjectured formulas [x]
Minimum coefficient in conjectured formulas [n]
Minimum coefficient in conjectured formulas (allow exceptions) [nx]
Maximum overall number of atoms [ma]
Maximum overall number of polyvalent atoms [mp]
Reject conjectured formula [r]
Specify list of possible conjectured formulas [sl]
Quit adding constraints on formulas [q]
? n
Element from (C H M O): M
Minimum coefficient: 1
Maximum coefficient in conjectured formulas [x]
Minimum coefficient in conjectured formulas [n]
Minimum coefficient in conjectured formulas (allow exceptions) [nx]
Maximum overall number of atoms [ma]
Maximum overall number of polyvalent atoms [mp]
Reject conjectured formula [r]
Specify list of possible conjectured formulas [sl]
Quit adding constraints on formulas [q]
? q
Atoms [a]
Formulas [f]
Topology [to]
Structures [str]
Reactants [r]
Products [p]
Steps [st]
Sequences of Steps [ss]
Full Pathways [fp]
Quit adding constraints [q]
? str
Reject species [r]
Reject three-element bridge within structures [rb]
Reject non-closed elemental path [rp]
Reject n-member elemental cycle [rn]
Reject structural fragment [rf]
Require an element at full valence [fv]
Polyvalent element cannot form multiple topological links [mt]
Reject cyclic structures [rc]
Specify list of possible conjectured species [sl]
Quit adding constraints on structures [q]
? fv
Elements to be always at full valence
from (O H C ALL) or enter `all': all
Reject species [r]
Reject three-element bridge within structures [rb]
Reject non-closed elemental path [rp]
Reject n-member elemental cycle [rn]
Reject structural fragment [rf]
Require an element at full valence [fv]
Polyvalent element cannot form multiple topological links [mt]
Reject cyclic structures [rc]
Specify list of possible conjectured species [sl]
Quit adding constraints on structures [q]
? q
Atoms [a]
Formulas [f]
Topology [to]
Structures [str]
Reactants [r]
Products [p]
Steps [st]
Sequences of Steps [ss]
Full Pathways [fp]
Quit adding constraints [q]
? r
Reject pair of reactants [rp]
Reject unimolecular reactant [ru]
Reject all unimolecular steps [ra]
Reject all bimolecular steps [rb]
Element must be present in every step [e]
Species cannot appear on the left-hand side of a step [lhs]
No reactions between any gaseous species and adsorbate (Eley/Rideal) [er]
No reactions between gaseous species (allow exceptions) and adsorbate [erx]
No reactions between specific species and any adsorbate) [sa]
No reactions between any two adsorbates (Langmuir/Hinshelwood) [lh]
No reactions between any two adsorbates that contain an element [ae]
Every co-reactant with specific species must contain an element [se]
Maximum overall elemental composition of reactants [x]
Quit adding constraints on reactants [q]
? er
Done.
Reject pair of reactants [rp]
Reject unimolecular reactant [ru]
Reject all unimolecular steps [ra]
Reject all bimolecular steps [rb]
Element must be present in every step [e]
Species cannot appear on the left-hand side of a step [lhs]
No reactions between any gaseous species and adsorbate (Eley/Rideal) [er]
No reactions between gaseous species (allow exceptions) and adsorbate [erx]
No reactions between specific species and any adsorbate) [sa]
No reactions between any two adsorbates (Langmuir/Hinshelwood) [lh]
No reactions between any two adsorbates that contain an element [ae]
Every co-reactant with specific species must contain an element [se]
Maximum overall elemental composition of reactants [x]
Quit adding constraints on reactants [q]
? q
Atoms [a]
Formulas [f]
Topology [to]
Structures [str]
Reactants [r]
Products [p]
Steps [st]
Sequences of Steps [ss]
Full Pathways [fp]
Quit adding constraints [q]
? p
Species cannot appear on the right-hand side of a step [rhs]
Reject pair of products [rp]
No step can form gaseous species and adsorbate [ga]
Reject solitary product (any -> product) [rs]
Quit adding constraints on products [q]
? rhs
species (parenthesized list is OK): (CO H2)
Species cannot appear on the right-hand side of a step [rhs]
Reject pair of products [rp]
No step can form gaseous species and adsorbate [ga]
Reject solitary product (any -> product) [rs]
Quit adding constraints on products [q]
? q
Atoms [a]
Formulas [f]
Topology [to]
Structures [str]
Reactants [r]
Products [p]
Steps [st]
Sequences of Steps [ss]
Full Pathways [fp]
Quit adding constraints [q]
? st
Reject all steps that decrease oxidation number [do]
Reject steps (allow exceptions) that decrease oxidation number [dox]
Reject all steps that increase oxidation number [io]
Reject steps (allow exceptions) that increase oxidation number [iox]
Reject step or step pattern [rsp]
Element must be present in every step [e]
One species is a necessary one-step precursor of another [p]
At most one species in every step lacks an element [at]
Reject transfer of a terminal element E (like X-E + Y --> X + Y-E) [rt]
Require change of topology at an element E [rc]
Specify list of possible steps [sl]
Quit adding constraints on steps [q]
? e
Element from (C H M O): M
Reject all steps that decrease oxidation number [do]
Reject steps (allow exceptions) that decrease oxidation number [dox]
Reject all steps that increase oxidation number [io]
Reject steps (allow exceptions) that increase oxidation number [iox]
Reject step or step pattern [rsp]
Element must be present in every step [e]
One species is a necessary one-step precursor of another [p]
At most one species in every step lacks an element [at]
Reject transfer of a terminal element E (like X-E + Y --> X + Y-E) [rt]
Require change of topology at an element E [rc]
Specify list of possible steps [sl]
Quit adding constraints on steps [q]
? io
Done.
Reject all steps that decrease oxidation number [do]
Reject steps (allow exceptions) that decrease oxidation number [dox]
Reject all steps that increase oxidation number [io]
Reject steps (allow exceptions) that increase oxidation number [iox]
Reject step or step pattern [rsp]
Element must be present in every step [e]
One species is a necessary one-step precursor of another [p]
At most one species in every step lacks an element [at]
Reject transfer of a terminal element E (like X-E + Y --> X + Y-E) [rt]
Require change of topology at an element E [rc]
Specify list of possible steps [sl]
Quit adding constraints on steps [q]
? q
Atoms [a]
Formulas [f]
Topology [to]
Structures [str]
Reactants [r]
Products [p]
Steps [st]
Sequences of Steps [ss]
Full Pathways [fp]
Quit adding constraints [q]
? fp
Overall stoichiometry [ov]
A bond between the elements <X> and <Y> must be present [b]
Comparative yields of product pairs [cy]
Quit adding constraints on full pathways [q]
? ov
Please enter net stoichiometric coefficients (an incomplete right-hand side is OK)
(negative if reactant, positive if product, X if unknown)
CO ? -1
H2 ? -3
H2O ? 1
CH4 ? 1
Overall stoichiometry [ov]
A bond between the elements <X> and <Y> must be present [b]
Reject pathways containing a step with zero stoichiometric number [z]
Reject pathways containing a superfluous step with zero stoichiometric number [sz]
Reject pathways containing a step with non-positive stoichiometric number [np]
Comparative yields of product pairs [cy]
Quit adding constraints on full pathways [q]
? q
Atoms [a]
Formulas [f]
Topology [to]
Structures [str]
Reactants [r]
Products [p]
Steps [st]
Sequences of Steps [ss]
Full Pathways [fp]
Quit adding constraints [q]
? q
Add a constraint [a]
List the current constraints [l]
Delete a constraint [d]
Delete all constraints [all]
Quit dealing with constraints [q]
? l
1. Every conjectured species has at most one C atom
2. Every conjectured species has at most two O atoms
3. Every conjectured species has at most three M sites
4. Every conjectured species has at least one M site
5. All elements must be at full valence
6. Reject co-reactants: gas-phase + adsorbate
7. CO cannot appear on right-hand side of a step
8. H2 cannot appear on right-hand side of a step
9. The site M must be present in all steps
10. No step can increase oxidation number
11. Overall stoichiometry is: CO (3 H2) --> H2O CH4
Add a constraint [a]
List the current constraints [l]
Delete a constraint [d]
Delete all constraints [all]
Quit dealing with constraints [q]
? q
Working on (CO + H2 + M + MM) go to (H2O + CH4)
Starting Materials [sm]
Products and Intermediates [p]
Constraints [c]
Parameters and Switches [ps]
Run MECHEM [r]
Run MECHEM and Examine Dynamic State [re]
Steps [st]
Species catalogue [sc]
Advice [ad]
About MECHEM [ab]
Quit [q]
? ps
List the current parameter settings [l]
Change the current parameter settings [ch]
Restore the default parameter settings [re]
Quit dealing with parameters [q]
? l
1. Start with simplicity parameters: 0 conjectured species and 0 steps
2. Will keep searching by considering more complex mechanisms
3. Consider at most 7 conjectured species
4. At most 3 changes to the topology of molecules per step
5. Exchange reactions (AB + CD --> AC + BD) are OK
6. Don't reject all except exchange reactions (AB + CD --> AC + BD)
7. A starting material can be produced from the other starting materials
8. Isomers are allowed
9. Reject isomerization steps (A --> A')
10. Allowed valences are: C(4) H(1) M(1) O(2)
List the current parameter settings [l]
Change the current parameter settings [ch]
Restore the default parameter settings [re]
Quit dealing with parameters [q]
? q
Working on (CO + H2 + M + MM) go to (H2O + CH4)
Starting Materials [sm]
Products and Intermediates [p]
Constraints [c]
Parameters and Switches [ps]
Run MECHEM [r]
Run MECHEM and Examine Dynamic State [re]
Steps [st]
Species catalogue [sc]
Advice [ad]
About MECHEM [ab]
Quit [q]
? r
Conjecturing 0 species
With 1 step
Conjecturing 1 species
With 2 steps
Conjecturing 2 species
With 2 steps
Conjecturing 3 species
With 3 steps ... searched 1/4, 1/2, 3/4, done.
Conjecturing 4 species
With 3 steps ... searched 1/4, 1/2, 3/4, done.
With 4 steps
Conjecturing 5 species
With 4 steps ... searched 1/4, 1/2, 3/4, done.
With 5 steps
Conjecturing 6 species
With 4 steps ... searched 1/4, 1/2, 3/4, done.
With 5 steps
With 6 steps
Conjecturing 7 species
With 5 steps ... searched 1/4, 1/2, 3/4, done.
With 6 steps
With 7 steps
With 8 steps
Found ninety-four mechanisms!
(after about two minutes)
Starting Materials [sm]
Products and Intermediates [p]
Constraints [c]
Parameters and Switches [ps]
Run MECHEM [r]
Run MECHEM and Examine Dynamic State [re]
Mechanisms [m]
Steps [st]
Conjectured species [cs]
Species catalogue [sc]
Advice [ad]
About MECHEM [ab]
Quit [q]
? cs
Histogram of the conjectured species [h]
Select a species from the histogram [s]
Quit dealing with conjectured species [q]
? h
Frequency Conjectured Species
94 *MCM=O*
94 *MH*
90 *MCH3*
67 *MO-CHM2*
54 *MCH2M*
54 *MOH*
48 *MCHM-OH*
44 *MCH2-OH*
36 *MO-CH2M*
22 *MCH=O*
20 *MOM*
12 *MCHM2*
8 *MCHM-O-OH*
6 *MO-CH3*
5 *MCM2-OH*
4 *MCH2-O-OH*
Histogram of the conjectured species [h]
Select a species from the histogram [s]
Quit dealing with conjectured species [q]
? q
Starting Materials [sm]
Products and Intermediates [p]
Constraints [c]
Parameters and Switches [ps]
Run MECHEM [r]
Run MECHEM and Examine Dynamic State [re]
Mechanisms [m]
Steps [st]
Conjectured species [cs]
Species catalogue [sc]
Advice [ad]
About MECHEM [ab]
Quit [q]
? st
Histogram of the steps from all current mechanisms [h]
Select a step from the histogram [s]
List the possible steps among the user-input species [lu]
Select a step from the possible steps among the user-input species [su]
Quit dealing with steps [q]
? h
Frequency Reactants --[topological distance]--> Products
94 H2 + MM --[3]--> 2(*MH*)
94 CO + MM --[2]--> *MCM=O*
67 *MH* + *MCM=O* --[3]--> *MO-CHM2*
52 *MH* + *MCH3* --[3]--> MM + CH4
40 *MH* + *MO-CHM2* --[3]--> MM + *MCHM-OH*
32 *MH* + *MOH* --[3]--> MM + H2O
32 *MH* + *MCH2M* --[3]--> MM + *MCH3*
22 *MH* + *MCM=O* --[3]--> MM + *MCH=O*
20 *MCHM-OH* + *MCH3* --[4]--> CH4 + *MO-CHM2*
20 *MH* + *MOM* --[3]--> MM + *MOH*
20 *MH* + *MO-CH2M* --[3]--> MM + *MCH2-OH*
18 *MH* + *MCH2-OH* --[4]--> *MOH* + *MCH3*
18 *MH* + *MCH2-OH* --[4]--> H2O + *MCH2M*
18 *MH* + *MO-CHM2* --[3]--> MM + *MO-CH2M*
18 *MH* + *MCH=O* --[3]--> *MO-CH2M*
14 *MH* + *MCHM-OH* --[3]--> MM + *MCH2-OH*
14 *MCHM-OH* + *MCH2M* --[4]--> *MO-CHM2* + *MCH3*
10 *MH* + *MCHM-OH* --[4]--> H2O + *MCHM2*
10 *MH* + *MCHM-OH* --[4]--> *MOH* + *MCH2M*
10 2(*MCHM-OH*) --[4]--> *MO-CHM2* + *MCH2-OH*
10 2(*MOH*) --[4]--> H2O + *MOM*
10 *MCH2-OH* + *MCH3* --[4]--> CH4 + *MO-CH2M*
8 *MH* + *MCHM-O-OH* --[4]--> H2O + *MO-CHM2*
8 *MCHM-OH* + *MOH* --[4]--> H2O + *MO-CHM2*
8 *MH* + *MCHM2* --[3]--> MM + *MCH2M*
8 *MH* + *MO-CH2M* --[4]--> *MOM* + *MCH3*
8 *MH* + *MO-CHM2* --[4]--> *MOM* + *MCH2M*
6 *MH* + *MO-CH2M* --[3]--> MM + *MO-CH3*
5 *MH* + *MCM=O* --[3]--> *MCM2-OH*
4 *MCHM-OH* + *MCH2-OH* --[4]--> *MCHM-O-OH* + *MCH3*
4 *MCHM-OH* + *MCHM2* --[4]--> *MO-CHM2* + *MCH2M*
4 2(*MCHM-OH*) --[4]--> *MCH2M* + *MCHM-O-OH*
4 *MH* + *MO-CH3* --[4]--> CH4 + *MOM*
4 2(*MCH2-OH*) --[4]--> *MCH3* + *MCH2-O-OH*
4 *MH* + *MCH2-O-OH* --[4]--> H2O + *MO-CH2M*
4 *MCH2-OH* + *MOH* --[4]--> H2O + *MO-CH2M*
4 *MCH2-OH* + *MCH2M* --[4]--> *MO-CH2M* + *MCH3*
4 *MCH3* + *MOH* --[4]--> CH4 + *MOM*
4 *MCH2M* + *MOH* --[4]--> *MOM* + *MCH3*
4 *MOH* + *MCH3* --[4]--> CH4 + *MOM*
4 *MH* + *MCM2-OH* --[3]--> MM + *MCHM-OH*
4 *MH* + *MCH=O* --[3]--> *MCHM-OH*
2 *MH* + *MO-CH3* --[4]--> *MOH* + *MCH3*
2 *MH* + *MO-CH2M* --[4]--> *MOH* + *MCH2M*
1 *MH* + *MO-CHM2* --[4]--> *MOH* + *MCHM2*
1 *MH* + *MCM2-OH* --[4]--> *MOH* + *MCHM2*
Histogram of the steps from all current mechanisms [h]
Select a step from the histogram [s]
List the possible steps among the user-input species [lu]
Select a step from the possible steps among the user-input species [su]
Quit dealing with steps [q]
? q
Starting Materials [sm]
Products and Intermediates [p]
Constraints [c]
Parameters and Switches [ps]
Run MECHEM [r]
Run MECHEM and Examine Dynamic State [re]
Mechanisms [m]
Steps [st]
Conjectured species [cs]
Species catalogue [sc]
Advice [ad]
About MECHEM [ab]
Quit [q]
? m
List the first N of 94 mechanisms [<N>]
Partition the mechanisms into similar classes [par]
Select a mechanism [s]
Reject future mechanisms whose first 8 steps match any current mechanism [r]
Quit dealing with mechanisms [q]
? par
Partition according to the conjectured species [cs]
Partition according to array of stoichiometric numbers [sn]
Partition according to the linear independence of the
reaction matrices after first deleting the conjectured species [rm]
Quit dealing with partitions [q]
? sn
(Six pathways similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(4)--> MM + *MCHM-OH*
5. *MH* + *MCHM-OH* --(1)--> H2O + *MCHM2*
6. *MCHM-OH* + *MCHM2* --(1)--> *MO-CHM2* + *MCH2M*
7. *MCHM-OH* + *MCH2M* --(1)--> *MO-CHM2* + *MCH3*
8. *MCHM-OH* + *MCH3* --(1)--> CH4 + *MO-CHM2*
(Sixteen pathways similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(3)--> MM + *MCHM-OH*
5. *MH* + *MCHM-OH* --(1)--> MM + *MCH2-OH*
6. *MCHM-OH* + *MCH2-OH* --(1)--> *MCHM-O-OH* + *MCH3*
7. *MH* + *MCHM-O-OH* --(1)--> H2O + *MO-CHM2*
8. *MCHM-OH* + *MCH3* --(1)--> CH4 + *MO-CHM2*
(Fourteen pathways similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(2)--> MM + *MCHM-OH*
5. *MH* + *MCHM-OH* --(1)--> MM + *MCH2-OH*
6. *MCHM-OH* + *MCH2-OH* --(1)--> *MCHM-O-OH* + *MCH3*
7. *MH* + *MCHM-O-OH* --(1)--> H2O + *MO-CHM2*
8. *MH* + *MCH3* --(1)--> MM + CH4
(One pathway similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(1)--> *MOM* + *MCH2M*
5. *MH* + *MOM* --(4)--> MM + *MOH*
6. *MCH2M* + *MOH* --(1)--> *MOM* + *MCH3*
7. 2(*MOH*) --(1)--> H2O + *MOM*
8. *MOH* + *MCH3* --(1)--> CH4 + *MOM*
(Nine pathways similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(1)--> MM + *MO-CH2M*
5. *MH* + *MO-CH2M* --(3)--> MM + *MCH2-OH*
6. 2(*MCH2-OH*) --(1)--> *MCH3* + *MCH2-O-OH*
7. *MH* + *MCH2-O-OH* --(1)--> H2O + *MO-CH2M*
8. *MCH2-OH* + *MCH3* --(1)--> CH4 + *MO-CH2M*
(Thirteen pathways similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(1)--> MM + *MO-CH2M*
5. *MH* + *MO-CH2M* --(2)--> MM + *MCH2-OH*
6. 2(*MCH2-OH*) --(1)--> *MCH3* + *MCH2-O-OH*
7. *MH* + *MCH3* --(1)--> MM + CH4
8. *MH* + *MCH2-O-OH* --(1)--> H2O + *MO-CH2M*
(Two pathways similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(1)--> MM + *MO-CH2M*
5. *MH* + *MO-CH2M* --(1)--> MM + *MO-CH3*
6. *MH* + *MO-CH3* --(1)--> CH4 + *MOM*
7. *MH* + *MOM* --(2)--> MM + *MOH*
8. 2(*MOH*) --(1)--> H2O + *MOM*
(Twenty-seven pathways similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(1)--> MM + *MCHM-OH*
5. *MH* + *MCHM-OH* --(1)--> MM + *MCH2-OH*
6. *MH* + *MCH2-OH* --(1)--> *MOH* + *MCH3*
7. *MH* + *MOH* --(1)--> MM + H2O
8. *MH* + *MCH3* --(1)--> MM + CH4
(Four pathways similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(1)--> MM + *MO-CH2M*
5. *MH* + *MO-CH2M* --(1)--> *MOM* + *MCH3*
6. *MH* + *MOM* --(2)--> MM + *MOH*
7. *MH* + *MCH3* --(1)--> MM + CH4
8. 2(*MOH*) --(1)--> H2O + *MOM*
(Two pathways similar to this one)
1. H2 + MM --(3)--> 2(*MH*)
2. CO + MM --(1)--> *MCM=O*
3. *MH* + *MCM=O* --(1)--> *MO-CHM2*
4. *MH* + *MO-CHM2* --(1)--> MM + *MO-CH2M*
5. *MH* + *MO-CH2M* --(1)--> *MOM* + *MCH3*
6. *MH* + *MOM* --(3)--> MM + *MOH*
7. *MCH3* + *MOH* --(1)--> CH4 + *MOM*
8. 2(*MOH*) --(1)--> H2O + *MOM*
Partition according to the conjectured species [cs]
Partition according to array of stoichiometric numbers [sn]
Partition according to the linear independence of the
reaction matrices after first deleting the conjectured species [rm]
Quit dealing with partitions [q]
? q
List the first N of 94 mechanisms [<N>]
Partition the mechanisms into similar classes [par]
Select a mechanism [s]
Reject future mechanisms whose first 8 steps match any current mechanism [r]
Quit dealing with mechanisms [q]
? q
Starting Materials [sm]
Products and Intermediates [p]
Constraints [c]
Parameters and Switches [ps]
Run MECHEM [r]
Run MECHEM and Examine Dynamic State [re]
Mechanisms [m]
Steps [st]
Conjectured species [cs]
Species catalogue [sc]
Advice [ad]
About MECHEM [ab]
Quit [q]
? ab
MECHEM has been developed by Raul E. Valdes-Perez at Carnegie Mellon University's
Computer Science Department and Center for Light Microscope Imaging and Biotechnology.
(email: valdes@cs.cmu.edu voice: (412) 268-7127 fax: (412) 268-5575)
Starting Materials [sm]
Products and Intermediates [p]
Constraints [c]
Parameters and Switches [ps]
Run MECHEM [r]
Run MECHEM and Examine Dynamic State [re]
Mechanisms [m]
Steps [st]
Conjectured species [cs]
Species catalogue [sc]
Advice [ad]
About MECHEM [ab]
Quit [q]
? q
Really exit MECHEM? y
Your total run time is 1.9513333 minutes
Your total connect time is 5.3191333 minutes
Good bye ...
Raul Valdes-Perez
Thu Jan 16 11:02:02 EST 1997