diff --git a/docs/how_to/use_this_plugin.md b/docs/how_to/use_this_plugin.md
index 69840f4..86ae382 100644
--- a/docs/how_to/use_this_plugin.md
+++ b/docs/how_to/use_this_plugin.md
@@ -25,53 +25,78 @@ For excel files with multiple sheets, only the first sheet is read. If a column
it will be ignored.
The following column headers will be recognized and mapped into the NOMAD schema:
- - `catalyst` as name of the catalyst
- - `sample_id` or `FHI-ID`
- - `mass (mg)` or `mass (g)` as catalyst mass in the reactor
- - `step` as number of reported measurement point
- - `TOS (*unit*)` time on stream, *unit* can be s or min or h
- - `x {reagent_name}` or `x {reagent_name} (%)` concentration of reagents at the inlet of the reactor
- - `temperature (*unit*)` as reactor temperature, if *unit* is not K or Kelvin, degree Celsius is assumed
- - `set_temperature (*unit*)` as desired or set reactor temperature
- - `C-balance` as carbon-balance
- - `GHSV *unit*` as Gas Hourly Space Velocity, unit can be 1/h or h^-1
- - `Vflow (ml/min)` as set total gas flow rate
- - `pressure` or `set_pressure` as reactor pressure
- - `r {name}` as reaction rate of reactant or product with {name}
- - `x_p {name} (%)` product based conversion of reactant {name}
- - `x_r {name} (%)` reactant based conversion of reactant {name}
- - `y {name} (%)` concentration out
- - `S_p {name} (%)` selectivity of product {name}
+|excel column header | description | schema quantity|
+|---|---|---|
+| `catalyst` | name of the catalyst| reactor_filling.catalyst_name
+| `sample_id` or `FHI-ID`| (unique) identification number of catalyst sample |sample[0].lab_id|
+| `mass (mg)` or `mass (g)` | catalyst mass in the reactor| reactor_filling.catalyst_mass|
+| `step` | number of reported measurement point| |
+| `TOS (*unit*)` | time on stream, *unit* can be s or min or h| |
+| `x {reagent_name}` or `x {reagent_name} (%)` |concentration of reagents at the inlet of the reactor| |
+| `temperature (*unit*)` | reactor temperature, if *unit* is not K or Kelvin, degree Celsius is assumed| |
+| `set_temperature (*unit*)` | desired or set reactor temperature| |
+| `C-balance` | carbon-balance| |
+| `GHSV *unit*`| Gas Hourly Space Velocity, unit can be 1/h or h^-1| |
+| `Vflow (ml/min)` | set total gas flow rate| |
+| `pressure` or `set_pressure` | reactor pressure | |
+| `r {name}` | reaction rate of reactant or product with {name}| |
+| `x_p {name} (%)` |product based conversion of reactant {name}| |
+| `x_r {name} (%)` |reactant based conversion of reactant {name}| |
+| `y {name} (%)` |concentration out| |
+| `S_p {name} (%)` |selectivity of product {name}| |
### Structure of the hf5 data file:
-- Header
-- Raw Data
-- Sorted Data
+- 'Header'
+ - methodename
+ - 'Header'
+ - 'Header'
+- *Raw Data*
+- 'Sorted Data'
+ - methodname
+ - 'H2 Reduction'
+ - 'NH3 Decomposition'
-#### Header:
-- ['Bulk volume [mln]']
- reactor_setup.reactor_cross_section_area = (
- header['Inner diameter of reactor (D) [mm]'] * ureg.millimeter / 2
- ) ** 2 * np.pi
- reactor_setup.reactor_diameter = (
- header['Inner diameter of reactor (D) [mm]'] * ureg.millimeter
- )
- reactor_filling.diluent = header['Diluent material'][0].decode()
- reactor_filling.diluent_sievefraction_upper_limit = (
- header['Diluent Sieve fraction high [um]'] * ureg.micrometer
- )
- reactor_filling.diluent_sievefraction_lower_limit = (
- header['Diluent Sieve fraction low [um]'] * ureg.micrometer
- )
- reactor_filling.catalyst_mass = header['Catalyst Mass [mg]'][0] * ureg.milligram
- reactor_filling.catalyst_sievefraction_upper_limit = (
- header['Sieve fraction high [um]'] * ureg.micrometer
- )
- reactor_filling.catalyst_sievefraction_lower_limit = (
- header['Sieve fraction low [um]'] * ureg.micrometer
- )
- reactor_filling.particle_size = (
- header['Particle size (Dp) [mm]'] * ureg.millimeter
- )
+| hf5 location and label | CatalyticReaction schema|
+| ----------|---------|
+|#### Header| |
+| ['Header']['Header']['SampleID'][0]| lab_id|
+|['Header'][methodname]['Header']:| |
+| - ['Bulk volume [mln]']| reactor_setup.reactor_volume|
+| - ['Inner diameter of reactor (D) [mm]']| reactor_setup.reactor_diameter|
+| - ['Diluent material'][0].decode| reactor_filling.diluent|
+| - ['Diluent Sieve fraction high [um]']|reactor_filling.diluent_sievefraction_upper_limit|
+| - ['Diluent Sieve fraction low [um]']|reactor_filling.diluent_sievefraction_lower_limit|
+| - ['Catalyst Mass [mg]'][0]| reactor_filling.catalyst_mass|
+| - ['Sieve fraction high [um]']| reactor_filling.catalyst_sievefraction_upper_limit|
+| - ['Sieve fraction low [um]']|reactor_filling.catalyst_sievefraction_lower_limit|
+| - ['Particle size (Dp) [mm]']|reactor_filling.particle_size|
+| - ['User'][0].decode()| experimenter|
+| - ['Temporal resolution [Hz]']| reaction_conditions.sampling_frequency|
+|#### ['Sorted Data'][methodname]['H2 Reduction']| |
+| ['Catalyst Temperature [C°]'] * ureg.celsius| pretreatment.set_temperature|
+| ['Massflow3 (H2) Target Calculated Realtime Value [mln|min]']| pretreatment.reagent[0].flow_rate, & name|
+| ['Massflow5 (Ar) Target Calculated Realtime Value [mln|min]']| pretreatment.reagent[1].flow_rate & name|
+| ['Target Total Gas (After Reactor) [mln|min]']| pretreatment.set_total_flow_rate
+| ['Relative Time [Seconds]']|pretreatment.time_on_stream
+| ['Date'][0].decode()| datetime|
+|#### ['Sorted Data'][methodname]['NH3 Decomposition']| |
+| ['Relative Time [Seconds]']| reaction_conditions.time_on_stream|
+| reagent + 'Target Calculated Realtime Value [mln|min]',
reagent can be 'NH3_high', 'NH3_low' or the name of the reagent| reaction_conditions.reagent[n].name and
reaction_conditions.reagent[n].flow_rate|
+| reagent + 'Target Setpoint [mln|min]'| reaction_conditions.set_total_flow_rate|
+| ['W|F [gs|ml]']| reaction_conditions.contact_time|
+| ['NH3 Conversion [%]']|results[0].reactants_conversions[0].conversion,
results[0].reactants_conversions[0].name = 'ammonia',
results[0].reactants_conversions[0].conversion_type='reactant-based'
+| ['Space Time Yield [mmolH2 gcat-1 min-1]']| results[0].rates[0].reaction_rate,
results[0].rates[0].name='molecular hydrogen'|
+| ['Catalyst Temperature [C°]']| reaction_conditions.set_temperature, results[0].temperature|
+|----|----|
- self.experimenter = header['User'][0].decode()
\ No newline at end of file
+
+The following information is currently added by default to entries filled by a hdf5 file from the automated Haber reactor:
+
+|instance|quantity label|
+|----|----|
+| 'ammonia decomposition'|reaction_name |
+| 'cracking' |reaction_type |
+| 'Fritz-Haber-Institut Berlin / Abteilung AC'|location|
+|molecular hydrogen, molecular nitrogen | results.products[n].name|
+| 'Haber'| reactor_setup.name |
+| 'plug flow reactor'| reactor_setup.reactor_type |
\ No newline at end of file