Add data

You can find on this page csv templates to submit data to KIDA. Once you have filled out the file, send it by email to kida-obs u-bordeaux.fr. For any questions contact us.

Add reactions (csv template)
Description of the csv content:
  • Reactant 1 is the first reactant of the reaction (please, try to check for the correct name in the database).
  • Reactant 2  is the second reactant of the reaction (please, try to check for the correct name in the database).
  • Product 1  to 6 are the products of the reaction. At least one product is required (please, try to check for the correct name in the database).
  • Alpha is the first parameter in the rate parametrisation (see definition in the FAQ).
  • Beta is the second parameter in the rate parametrisation (see definition in the FAQ).
  • Gamma is the third parameter in the rate parametrisation (see definition in the FAQ).
  • Uncert  is the uncertainty factor. (see definition in the FAQ).
  • g is the uncertainty temperature dependance factor (see definition in the FAQ).
  • Uncert Type is the uncertainty distribution (see definition in the FAQ).
  • Channel type is the number of the reaction type (use one of the types defined in the FAQ).
  • Formula is the rate parametrisation (use one of the formulas defined in the FAQ).
  • Tmin is the minimum temperature in K (not for unimolecular reactions).
  • Tmax is the maximum temperature in K (not for unimolecular reactions).
  • Field is only required if the type of reaction is a photo process. (Can be Draine or Mathis).
  • Method can be : Reviews and Evaluations, Estimation, Calculations or Measurements.
  • Origin can be Bibliography, Other database or Datasheet. If you indicate Bibliography, you have to provide the bibliographic reference (in the bibtex format) in the column: Bibtex file.If you indicate Database, you have to put the name of the database in the column: Database.
  • Database is the name of the database (if relevant).
  • Bibtex file is bibliographic reference in the bibtex format (if relevant).
  • Description is a field where you can specify any additional useful information about the data.
  • Application This column is optional and will be filled by a member of the KIDA team.
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Add surface reactions (csv template)
Description of the csv content:
  • Reactant 1  is the first reactant of the reaction (please, try to check for the correct name in the database).
  • Reactant 2>  is the second reactant of the reaction (please, try to check for the correct name in the database).
  • Product 1>  to 6 are the products of the reaction. At least one product is required (please, try to check for the correct name in the database).
  • Branching ratio>  is the branching ratio of each channel between 0 and 1.
  • Uncert BR is the uncertainty in each branching ratio.
  • Surface type is the type of surface where the species in physisorbed (use one of the types defined in the FAQ or enter you own description).
  • Method can be : Reviews and Evaluations, Estimation, Calculations or Measurements.
  • Origin can be Bibliography, Other database or Datasheet. If you indicate Bibliography, you have to provide the bibliographic reference (in the bibtex format) in the column: Bibtex file.If you indicate Database, you have to put the name of the database in the column: Database.
  • Database is the name of the database (if relevant).
  • Bibtex file is bibliographic reference in the bibtex format (if relevant).
  • Description is a field where you can specify any additional useful information about the data.
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Add activation energies for surface reactions (csv template)
Description of the csv content:
  • Reactant 1  is the first reactant of the reaction (please, try to check for the correct name in the database).
  • Reactant 2  is the second reactant of the reaction (please, try to check for the correct name in the database).
  • Product 1  to 6 are the products of the reaction. At least one product is required (please, try to check for the correct name in the database).
  • Activation energy  is the value of the reaction activation energy in K.
  • Uncert AE is the uncertainty in the activation energy.
  • Pre-exponential factor  is the pre-exponential factor linked to the value of the activation energy in s-1.
  • Surface type is the type of surface where the species in physisorbed (use one of the types defined in the FAQ or enter you own description).
  • Method can be : Reviews and Evaluations, Estimation, Calculations or Measurements.
  • Origin can be Bibliography, Other database or Datasheet. If you indicate Bibliography, you have to provide the bibliographic reference (in the bibtex format) in the column: Bibtex file.If you indicate Database, you have to put the name of the database in the column: Database.
  • Database is the name of the database (if relevant).
  • Bibtex file is bibliographic reference in the bibtex format (if relevant).
  • Description is a field where you can specify any additional useful information about the data.
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Add new species (csv template)
Description of the csv content:
  • Common formula  is the standard molecular formula (Ex: CH3OH or l-C3H3+).
  • Formula  is the stoichiometric formula (Ex:CH4O or H3C3+).
  • Name is the standard name (Ex: methanol or Propargyl cation )
  • InChi code is the standard InChi code (Ex: InChI=1S/CH4O/c1-2/h2H,1H3 or InChI=1S/C3H3/c1-3-2/h1H,2H2/q+1)
  • InChiKey is the hashed key computed from the InChi (27 character Ex: OKKJLVBELUTLKV-UHFFFAOYSA-N for methanol)
  • CAS nois the numeric identifier from the CAS registry of chemical species (Ex: 67-56-1 or 21540-27-2 )
  • Charge  molecular electronic charge (Ex: 0 or 1)
  • Energy State . Description of the electronic, vibrational and rotational state. Omitted values are implicitly ground states. eg 1D (atoms), J=1 (rotational state), v=1 (vibrational state).
  • Application This column is optional and will be filled by a member of the KIDA team
  • Remaining columns stoichiometry in terms of elements H, D, He, C, N, O, Si, S, Fe, Na, Mg, Cl, P, F, Al, Li, Be, B, Ca, Br, Ar, Ne.
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Add species desorption energies (csv template)
Description of the csv content:
  • Species is the common name of the species in the database (please, try to check for the correct name in the database).
  • E Mean   is the mean desorption energy in K.
  • Uncert E Mean is the uncertainty in the mean value of E.
  • E Max is the maximum value of the desorption energy in K (if relevant).
  • Uncert E Max is the uncertainty in the maximum value of E.
  • E Min is the minimum value of the desorption energy in K (if relevant).
  • Uncert E Min is the uncertainty in the minimum value of E.
  • Pre-exponential factor   is the pre-exponential factor (usually given at the same time as E) in s-1
  • Uncert PEF is the uncertainty in the pre-exponential factor.
  • Surface type  is the type of surface where the species in physisorbed (use one of the types defined in the FAQ or enter you own description).
  • Order factor  is the order of the process (mostly 0 or 1 order desorption).
  • Method can be : Reviews and Evaluations, Estimation, Calculations or Measurements.
  • Origin can be Bibliography, Other database or Datasheet. If you indicate Bibliography, you have to provide the bibliographic reference (in the bibtex format) in the column: Bibtex file.If you indicate Database, you have to put the name of the database in the column: Database.
  • Database is the name of the database (if relevant).
  • Bibtex file is bibliographic reference in the bibtex format (if relevant).
  • Description is a field where you can specify any additional useful information about the data.
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Add species diffusion energies (csv template)
Description of the csv content:
  • Species is the common name of the species in the database (please, try to check for the correct name in the database).
  • E Value   is the value of the diffusion energy in K.
  • Uncert E is the uncertainty in the value of E.
  • Pre-exponential factor   is the pre-exponential factor (usually given at the same time as E) in cm2s-1
  • Uncert PEF is the uncertainty in the pre-exponential factor.
  • Surface type  is the type of surface where the species in physisorbed (use one of the types defined in the FAQ or enter you own description).
  • Diffusion type  can be Surface or Bulk.
  • Method can be : Reviews and Evaluations, Estimation, Calculations or Measurements.
  • Origin can be Bibliography, Other database or Datasheet. If you indicate Bibliography, you have to provide the bibliographic reference (in the bibtex format) in the column: Bibtex file.If you indicate Database, you have to put the name of the database in the column: Database.
  • Database is the name of the database (if relevant).
  • Bibtex file is bibliographic reference in the bibtex format (if relevant).
  • Description is a field where you can specify any additional useful information about the data.
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Add species polarizabilities (csv template)
Description of the csv content:
  • Species  is the common name of the species in the database (please, try to check for the correct name in the database).
  • Polarizability is the value in Å3.
  • Uncert is the uncertainty in the polarizability.
  • Definition  can be total, xx, yy or zz.
  • Method can be : Reviews and Evaluations, Estimation, Calculations or Measurements.
  • Origin can be Bibliography, Other database or Datasheet. If you indicate Bibliography, you have to provide the bibliographic reference (in the bibtex format) in the column: Bibtex file.If you indicate Database, you have to put the name of the database in the column: Database.
  • Database is the name of the database (if relevant).
  • Bibtex file is bibliographic reference in the bibtex format (if relevant).
  • Description is a field where you can specify any additional useful information about the data.
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Add species dipole moment (csv template)
Description of the csv content:
  • Species  is the common name of the species in the database (please, try to check for the correct name in the database).
  • Dipole moment  is the value in Debye.
  • Uncert is the uncertainty in the dipole moment.
  • Method can be : Reviews and Evaluations, Estimation, Calculations or Measurements.
  • Origin can be Bibliography, Other database or Datasheet. If you indicate Bibliography, you have to provide the bibliographic reference (in the bibtex format) in the column: Bibtex file.If you indicate Database, you have to put the name of the database in the column: Database.
  • Database is the name of the database (if relevant).
  • Bibtex file is bibliographic reference in the bibtex format (if relevant).
  • Description is a field where you can specify any additional useful information about the data.
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Add species enthalpy of formation (csv template)
Description of the csv content:
  • Species  is the common name of the species in the database (please, try to check for the correct name in the database).
  • Temperature can be 0 or 298 K and is the temperature for which the enthalpy is given.
  • Enthalpy is the value in kJ.mol-1.
  • Uncert is the uncertainty in enthalpy of formation.
  • Method can be : Reviews and Evaluations, Estimation, Calculations or Measurements.
  • Origin can be Bibliography, Other database or Datasheet. If you indicate Bibliography, you have to provide the bibliographic reference (in the bibtex format) in the column: Bibtex file.If you indicate Database, you have to put the name of the database in the column: Database.
  • Database is the name of the database (if relevant).
  • Bibtex file is bibliographic reference in the bibtex format (if relevant).
  • Description is a field where you can specify any additional useful information about the data.
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