feat: Sample types extension updates #2058

Squashed commit of the following: commit 0c9b13a Author: Tasnim Mehzabin <[email protected]> Date: Tue Aug 6 16:18:52 2024 +0200 refactor: eslint warnings commit 8c59c36 Author: Tasnim Mehzabin <[email protected]> Date: Tue Aug 6 15:45:56 2024 +0200 feat: add density field for the solid components in mixtures commit b3c2ef1 Author: Tasnim Mehzabin <[email protected]> Date: Mon Jul 29 15:59:02 2024 +0200 feat: add tooltip text for the "Total volume" field for Mixture commit 52ee524 Author: Tasnim Mehzabin <[email protected]> Date: Tue Jul 23 16:05:37 2024 +0200 fix: fetching of components after fetching the sample causing the sample appear as edited commit 698bcab Author: Tasnim Mehzabin <[email protected]> Date: Tue Jul 23 13:42:38 2024 +0200 fix (UI): cannot create a single molecule commit 7b04874 Author: fathia <[email protected]> Date: Thu Jun 20 12:08:00 2024 +0000 disable savebtn for mixtures with 0 components commit ce423c4 Author: Fathia Idiris <[email protected]> Date: Wed Jun 19 16:49:08 2024 +0200 fix: solvent volume column only for mixture samples commit 514c216 Author: Fathia Idiris <[email protected]> Date: Wed Jun 19 15:38:20 2024 +0200 fix: fix update ratio commit e51a82a Author: Fathia Idiris <[email protected]> Date: Wed Jun 19 09:24:45 2024 +0200 fix: fix ratio after setting purity commit 209d730 Author: fathia <[email protected]> Date: Tue Jun 18 14:28:08 2024 +0000 feat: comp. table calculations with purity commit 9123440 Author: fathia <[email protected]> Date: Tue Jun 18 08:24:27 2024 +0000 fix: update volume of a comp with a density in reactions table. commit d273142 Author: Fathia Idiris <[email protected]> Date: Mon Jun 17 16:56:42 2024 +0200 feat: comp. table calculations handles density & add purity field commit e58dde6 Author: fathia <[email protected]> Date: Tue Jun 11 07:36:04 2024 +0000 refactor: save/update components api endpoint commit 96014bf Author: fathia <[email protected]> Date: Mon Jun 10 09:43:17 2024 +0000 fix: blank screen with get reference molarity val commit 97d3bdc Author: fathia <[email protected]> Date: Wed Jun 5 14:23:26 2024 +0000 fix: fix display svg image before saving sample commit 2a374af Author: fathia <[email protected]> Date: Wed Jun 5 12:21:07 2024 +0000 feat: mixture samples in reactions scheme commit 085c451 Author: fathia <[email protected]> Date: Mon Jun 3 14:19:39 2024 +0000 refactor: enable chem identifiers & correct sample types dropdown commit 7cbdba8 Author: fathia <[email protected]> Date: Mon Jun 3 14:13:38 2024 +0000 refactor: remove add component sample button commit d2c14cd Author: fathia <[email protected]> Date: Mon Jun 3 08:43:57 2024 +0000 feat: calculate total MW for mixtures & use in reaction table commit 2b29fab Author: fathia <[email protected]> Date: Wed May 29 07:29:23 2024 +0000 chore: remove unused files commit c8edca7 Author: fathia <[email protected]> Date: Wed May 29 07:27:22 2024 +0000 fix rebase error commit d51c61d Author: fathia <[email protected]> Date: Wed May 29 06:37:43 2024 +0000 fix: fix set default reference component commit 7365ef7 Author: fathia <[email protected]> Date: Fri May 24 13:52:29 2024 +0000 feat: option to merge components commit e15e3a5 Author: fathia <[email protected]> Date: Thu May 16 14:29:07 2024 +0000 fix: fix create sample for mixture & store molfile commit 489b74b Author: fathia <[email protected]> Date: Thu May 16 13:46:50 2024 +0000 feat: allow users to adjust comp. ratios commit 5971234 Author: fathia <[email protected]> Date: Wed May 15 14:19:54 2024 +0000 refactor: rename labels and fix alignments in UI commit 886988a Author: fathia <[email protected]> Date: Mon May 13 09:24:26 2024 +0000 fix: move component between tables commit 75afa87 Author: fathia <[email protected]> Date: Fri May 10 13:56:21 2024 +0000 feat: two tables for mixture components commit b523999 Author: fathia <[email protected]> Date: Tue May 7 12:56:42 2024 +0000 feat: add component label/name text field commit 047300d Author: fathia <[email protected]> Date: Tue May 7 07:36:49 2024 +0000 refactor: change class name to avoid conflicts with react component commit 1d310e3 Author: fathia <[email protected]> Date: Mon May 6 15:00:11 2024 +0000 refactor: handle components in sample subclass commit 568f0bf Author: fathia <[email protected]> Date: Fri May 3 14:17:06 2024 +0000 refactor: separate reaction materials & components commit 9adb2c2 Author: Fathia Idiris <[email protected]> Date: Tue Apr 30 17:11:17 2024 +0200 feat: switch between set amount & set conc in comp table commit d9fef47 Author: Fathia Idiris <[email protected]> Date: Tue Apr 30 14:48:30 2024 +0200 refactor: stricter validation in save/update components endpoint commit e607ecc Author: Fathia Idiris <[email protected]> Date: Fri Apr 26 16:13:35 2024 +0200 feat: swap positions of comps in table commit 5f7c482 Author: Fathia Idiris <[email protected]> Date: Thu Apr 25 17:18:21 2024 +0200 feat: drag n drop mixture into another mixture commit eee87e8 Author: fathia <[email protected]> Date: Wed Apr 24 13:59:14 2024 +0000 chore: remove old migrations commit 163f7f1 Author: fathia <[email protected]> Date: Wed Apr 24 13:39:04 2024 +0000 feat: fetch and update components commit 5cac26c Author: fathia <[email protected]> Date: Fri Apr 19 14:30:36 2024 +0000 refactor: remove redundant code & change names commit 2af7955 Author: fathia <[email protected]> Date: Thu Apr 18 14:23:44 2024 +0000 feat: add components fetcher and api commit 5e2e7ca Author: fathia <[email protected]> Date: Thu Apr 18 09:16:51 2024 +0000 refactor: store components in a separate table commit f88ab26 Author: Fathia Idiris <[email protected]> Date: Tue Apr 16 15:39:20 2024 +0200 feat: update smiles when a new comp is added via dragndrop commit d244a61 Author: fathia <[email protected]> Date: Mon Apr 8 14:22:29 2024 +0000 wip: split image by SMILES and store ket file commit 532335c Author: Fathia Idiris <[email protected]> Date: Tue Apr 2 15:22:28 2024 +0200 fix: update comp volumes when total vol is updated & fix solv ratio commit 85fbeca Author: Fathia Idiris <[email protected]> Date: Tue Apr 2 10:48:04 2024 +0200 fix: store stock molarity of each component commit 81e1065 Author: Fathia Idiris <[email protected]> Date: Thu Mar 28 16:21:49 2024 +0100 fix: component ratio calculation commit 8de85e7 Author: Fathia Idiris <[email protected]> Date: Thu Mar 28 12:31:31 2024 +0100 Feat: calculate amount of component required from target conc & volume commit 2f5ed9b Author: Fathia Idiris <[email protected]> Date: Thu Mar 28 11:53:49 2024 +0100 feat: add solvent volume commit 2629781 Author: Fathia Idiris <[email protected]> Date: Fri Mar 22 16:49:40 2024 +0100 fix: fix update mixture samples and re-enable inventory label commit 99100c7 Author: Fathia Idiris <[email protected]> Date: Thu Mar 21 17:46:09 2024 +0100 feat: reconstruct RXN when the components list is updated commit 6985bb7 Author: fathia <[email protected]> Date: Tue Mar 19 15:29:17 2024 +0000 WIP: new sample from img instead of subsample commit e79a71d Author: fathia <[email protected]> Date: Mon Mar 18 14:31:08 2024 +0000 refactor: splitmolfile and combine svg fetch calls commit 6eb1227 Author: fathia <[email protected]> Date: Mon Mar 18 10:43:04 2024 +0000 fix: fix missing C-bonds and order of fetch calls commit f27bb28 Author: fathia <[email protected]> Date: Thu Mar 14 15:19:03 2024 +0000 WIP: render combined sample svg w/o reaction arrow commit 4b10f2a Author: fathia <[email protected]> Date: Thu Mar 14 10:11:34 2024 +0000 split Ketcher 2 rxn file into subsamples commit 2b38280 Author: fathia <[email protected]> Date: Tue Mar 12 15:01:21 2024 +0000 wip: split rxn file into mixture subsamples commit d52d94f Author: fathia <[email protected]> Date: Thu Mar 7 13:45:29 2024 +0000 refactor: separate show reaction & show mixture material commit c4dae18 Author: fathia <[email protected]> Date: Wed Mar 6 13:22:28 2024 +0000 fix: fix url when clicking on a mixture component commit 5bd89b9 Author: fathia <[email protected]> Date: Tue Mar 5 14:30:54 2024 +0000 refactor: Hide unnecessary sections, improve table alignment, display parent sample short label commit d663196 Author: fathia <[email protected]> Date: Mon Mar 4 14:40:51 2024 +0000 hide subsamples in elements list & show stock sample on click material commit 2265fca Author: fathia <[email protected]> Date: Mon Mar 4 12:26:41 2024 +0000 refactor: add sample to mixture via add sample btn commit 38fc91a Author: fathia <[email protected]> Date: Fri Mar 1 13:33:31 2024 +0000 fix: update sample endpoint commit d8f9ee6 Author: fathia <[email protected]> Date: Fri Mar 1 10:02:05 2024 +0000 fix: reopen mixture sample after saving commit f1c32a1 Author: fathia <[email protected]> Date: Thu Feb 29 08:29:52 2024 +0000 fix: fix create mixture comp subsamples commit 733173c Author: fathia <[email protected]> Date: Wed Feb 28 10:08:03 2024 +0000 fix: fix save stock & add sample type name attr. commit b1e36c4 Author: fathia <[email protected]> Date: Tue Feb 27 09:39:20 2024 +0000 fix: create button enabled for mixtures with comps commit fcd184d Author: fathia <[email protected]> Date: Tue Feb 27 09:29:52 2024 +0000 fix: new comp short label same as mixture label commit a86f9ce Author: Fathia Idiris <[email protected]> Date: Mon Feb 26 17:01:26 2024 +0100 do not render structure editor & cas fast input for mixtures commit f17169f Author: Fathia Idiris <[email protected]> Date: Mon Feb 26 14:56:59 2024 +0100 fix: disable unnecessary 'dropmaterial' commit c9ab74b Author: fathia <[email protected]> Date: Fri Feb 23 13:12:34 2024 +0000 fix: add mixture component via add sample button commit c8e2598 Author: fathia <[email protected]> Date: Fri Feb 23 08:31:24 2024 +0000 fix: remove molarity and density tooltip commit 101c04e Author: fathia <[email protected]> Date: Thu Feb 22 15:01:51 2024 +0000 feat: component table calculations commit 39fd089 Author: fathia <[email protected]> Date: Wed Feb 21 15:16:04 2024 +0000 fix: drag and drop samples in mixture comps table commit 8bf29bc Author: fathia <[email protected]> Date: Wed Feb 21 10:32:17 2024 +0000 handle sample type changes commit 87769e6 Author: Fathia Idiris <[email protected]> Date: Mon Feb 19 16:42:49 2024 +0100 feat: add mixture components table in UI commit 22d229c Author: Fathia Idiris <[email protected]> Date: Mon Feb 19 11:17:09 2024 +0100 feat: add select sample type dropdown commit 2847ecb Author: fathia <[email protected]> Date: Thu Feb 15 14:40:49 2024 +0000 save mixture comps as subsample of stock solution commit c07885d Author: fathia <[email protected]> Date: Wed Feb 14 09:41:10 2024 +0000 update sample types after create sample commit 34ffaea Author: fathia <[email protected]> Date: Tue Feb 13 09:48:37 2024 +0000 remove outdated migration files commit 05599d9 Author: fathia <[email protected]> Date: Mon Jan 29 15:29:19 2024 +0000 refactor: refactor sample type models commit 93825c6 Author: fathia <[email protected]> Date: Tue Jan 23 14:32:05 2024 +0000 create sample mixture and sample components commit 47bf220 Author: fathia <[email protected]> Date: Tue Jan 23 10:04:59 2024 +0000 refactor: mixtures and components model commit 6afa120 Author: fathia <[email protected]> Date: Mon Jan 22 14:10:58 2024 +0000 create micromolecule by default & move fields commit 7783241 Author: fathia <[email protected]> Date: Fri Jan 19 10:03:13 2024 +0000 refactor: refactor mixture associations commit 06766c9 Author: fathia <[email protected]> Date: Thu Jan 18 15:23:10 2024 +0000 split sample model into micromolecule and mixture Conflicts: app/packs/src/apps/mydb/elements/details/NumeralInputWithUnitsCompo.js app/packs/src/apps/mydb/elements/details/reactions/schemeTab/ReactionDetailsScheme.js db/schema.rb
ComPlat · Aug 6, 2024 · 78639e8 · 78639e8
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Showing 34 changed files with 2,489 additions and 152 deletions.
diff --git a/app/api/api.rb b/app/api/api.rb
@@ -206,6 +206,7 @@ def to_json_camel_case(val)
   mount Chemotion::InventoryAPI
   mount Chemotion::AdminDeviceAPI
   mount Chemotion::AdminDeviceMetadataAPI
+  mount Chemotion::ComponentAPI
 
   if Rails.env.development?
     add_swagger_documentation(info: {

diff --git a/app/api/chemotion/component_api.rb b/app/api/chemotion/component_api.rb
@@ -0,0 +1,75 @@
+# frozen_string_literal: true
+
+module Chemotion
+  class ComponentAPI < Grape::API
+    resource :components do
+      desc 'Return components by sample_id'
+      params do
+        requires :sample_id, type: Integer, desc: 'sample id'
+      end
+
+      route_param :sample_id do
+        get do
+          components = Component.where(sample_id: params[:sample_id])
+          components_with_molecule_data = components.map do |component|
+            molecule_id = component.component_properties['molecule_id']
+            molecule = Molecule.find_by(id: molecule_id)
+            component.component_properties['molecule'] = molecule
+            component
+          end
+          present components_with_molecule_data
+        end
+      end
+
+      desc 'Save or update components for a given sample'
+      params do
+        requires :sample_id, type: Integer, desc: 'sample id'
+        requires :components, type: Array, desc: 'components' do
+          requires :id, types: [Integer, String], desc: 'Component ID'
+          optional :name, type: String, desc: 'Component name'
+          optional :position, type: Integer, desc: 'Component position in the table'
+          requires :component_properties, type: Hash, desc: 'Component properties' do
+            optional :amount_mol, type: Float, desc: 'Component moles'
+            optional :amount_l, type: Float, desc: 'Component volume'
+            optional :amount_g, type: Float, desc: 'Component mass'
+            optional :density, type: Float, desc: 'Density in g/ml'
+            optional :molarity_unit, type: String, desc: 'Molarity unit'
+            optional :molarity_value, type: Float, desc: 'Molarity value'
+            optional :starting_molarity_value, type: Float, desc: 'Starting molarity value'
+            optional :starting_molarity_unit, type: String, desc: 'Starting molarity unit'
+            requires :molecule_id, type: Integer, desc: 'Molecule ID'
+            optional :equivalent, types: [Float, String], desc: 'Equivalent'
+            optional :parent_id, type: Integer, desc: 'Parent ID'
+            optional :material_group, type: String, desc: 'type of component e.g. liquid'
+            optional :reference, type: Boolean, desc: 'reference comp. for ratio calculations'
+            optional :purity, type: Float, desc: 'Component purity'
+          end
+        end
+      end
+
+      put do
+        sample_id = params[:sample_id]
+        components_params = params[:components]
+
+        components_params.each do |component_params|
+          molecule_id = component_params[:component_properties][:molecule_id]
+
+          component = Component.where("sample_id = ? AND CAST(component_properties ->> 'molecule_id' AS INTEGER) = ?",
+                                      sample_id, molecule_id)
+                               .first_or_initialize(sample_id: sample_id)
+
+          component.update(
+            name: component_params[:name],
+            position: component_params[:position],
+            component_properties: component_params[:component_properties],
+          )
+        end
+        # Delete components
+        molecule_ids_to_keep = components_params.map { |cp| cp[:component_properties][:molecule_id] }.compact
+        Component.where(sample_id: sample_id)
+                 .where.not("CAST(component_properties ->> 'molecule_id' AS INTEGER) IN (?)", molecule_ids_to_keep)
+                 &.destroy_all
+      end
+    end
+  end
+end
diff --git a/app/api/chemotion/sample_api.rb b/app/api/chemotion/sample_api.rb
@@ -347,6 +347,8 @@ class SampleAPI < Grape::API
         optional :molecular_mass, type: Float
         optional :sum_formula, type: String
         # use :root_container_params
+        optional :sample_type, type: String, default: 'Micromolecule'
+        optional :sample_details, type: Hash, desc: 'extra params for mixtures or polymers'
       end
 
       route_param :id do
@@ -393,7 +395,14 @@ class SampleAPI < Grape::API
           attributes.delete(:melting_point_lowerbound)
           attributes.delete(:melting_point_upperbound)
 
+          micro_att = {
+            name: params[:name],
+            molfile: params[:molfile],
+            stereo: params[:stereo],
+          }
+
           @sample.update!(attributes)
+          @sample.micromolecule&.update(micro_att)
           @sample.save_segments(segments: params[:segments], current_user_id: current_user.id)
 
           # save to profile
@@ -453,6 +462,8 @@ class SampleAPI < Grape::API
         optional :inventory_sample, type: Boolean, default: false
         optional :molecular_mass, type: Float
         optional :sum_formula, type: String
+        optional :sample_type, type: String, default: 'Micromolecule'
+        optional :sample_details, type: Hash, desc: 'extra params for mixtures or polymers'
       end
       post do
         molecule_id = if params[:decoupled] && params[:molfile].blank?
@@ -475,7 +486,6 @@ class SampleAPI < Grape::API
           dry_solvent: params[:dry_solvent],
           solvent: params[:solvent],
           location: params[:location],
-          molfile: params[:molfile],
           molecule_id: molecule_id,
           sample_svg_file: params[:sample_svg_file],
           is_top_secret: params[:is_top_secret],
@@ -484,12 +494,20 @@ class SampleAPI < Grape::API
           elemental_compositions: params[:elemental_compositions],
           created_by: current_user.id,
           xref: params[:xref],
-          stereo: params[:stereo],
           molecule_name_id: params[:molecule_name_id],
           decoupled: params[:decoupled],
           inventory_sample: params[:inventory_sample],
           molecular_mass: params[:molecular_mass],
           sum_formula: params[:sum_formula],
+          sample_type: params[:sample_type],
+          molfile: params[:molfile],
+          stereo: params[:stereo],
+          sample_details: params[:sample_details],
+        }
+        micro_att = {
+          name: params[:name],
+          molfile: params[:molfile],
+          stereo: params[:stereo],
         }
 
         boiling_point_lowerbound = (params['boiling_point_lowerbound'].presence || -Float::INFINITY)
@@ -543,9 +561,15 @@ class SampleAPI < Grape::API
           sample.collections << all_coll
         end
 
+        case params[:sample_type]
+        when 'Micromolecule'
+          micromolecule = Micromolecule.new(micro_att)
+          micromolecule.samples << sample
+          micromolecule.save!
+        end
+
         sample.container = update_datamodel(params[:container])
         sample.save!
-
         sample.save_segments(segments: params[:segments], current_user_id: current_user.id)
 
         # save to profile
@@ -566,7 +590,9 @@ class SampleAPI < Grape::API
 
         delete do
           sample = Sample.find(params[:id])
+          micromolecule = Micromolecule.find_by(id: sample.micromolecule_id)
           sample.destroy
+          micromolecule&.destroy
         end
       end
     end

diff --git a/app/api/entities/sample_entity.rb b/app/api/entities/sample_entity.rb
@@ -71,6 +71,8 @@ class SampleEntity < ApplicationEntity
       expose! :target_amount_value,     unless: :displayed_in_list
       expose! :user_labels
       expose! :xref
+      expose! :sample_type
+      expose! :sample_details
     end
     # rubocop:enable Layout/LineLength, Layout/ExtraSpacing, Metrics/BlockLength
 

diff --git a/app/models/component.rb b/app/models/component.rb
@@ -0,0 +1,5 @@
+# frozen_string_literal: true
+
+class Component < ApplicationRecord
+  belongs_to :sample
+end
diff --git a/app/models/micromolecule.rb b/app/models/micromolecule.rb
@@ -0,0 +1,5 @@
+# frozen_string_literal: true
+
+class Micromolecule < ApplicationRecord
+  has_many :samples
+end
diff --git a/app/models/sample.rb b/app/models/sample.rb
@@ -160,7 +160,6 @@ class Sample < ApplicationRecord
     Sample.where(id: samples.map(&:id))
   }
 
-
   before_save :auto_set_molfile_to_molecules_molfile
   before_save :find_or_create_molecule_based_on_inchikey
   before_save :update_molecule_name
@@ -201,6 +200,9 @@ class Sample < ApplicationRecord
   has_many :private_notes, as: :noteable, dependent: :destroy
   has_many :comments, as: :commentable, dependent: :destroy
 
+  belongs_to :micromolecule, optional: true
+  has_many :components, dependent: :destroy
+
   belongs_to :fingerprint, optional: true
   belongs_to :user, optional: true
   belongs_to :molecule_name, optional: true
@@ -233,6 +235,7 @@ class Sample < ApplicationRecord
 
   delegate :computed_props, to: :molecule, prefix: true
   delegate :inchikey, to: :molecule, prefix: true, allow_nil: true
+  delegate :molfile, :molfile_version, :stereo, to: :micromolecule, prefix: true, allow_nil: true
 
   attr_writer :skip_reaction_svg_update
 
@@ -583,7 +586,7 @@ def set_elem_composition_data d_type, d_values, loading = nil
   end
 
   def check_molfile_polymer_section
-    return if decoupled
+    return if decoupled || sample_type == 'Mixture'
     return unless self.molfile.include? 'R#'
 
     lines = self.molfile.lines

diff --git a/app/packs/src/apps/mydb/elements/details/NumeralInputWithUnitsCompo.js b/app/packs/src/apps/mydb/elements/details/NumeralInputWithUnitsCompo.js
@@ -1,6 +1,8 @@
 import React, { Component } from 'react';
 import PropTypes from 'prop-types';
-import { FormControl, ControlLabel, InputGroup, Button } from 'react-bootstrap';
+import {
+  FormControl, ControlLabel, InputGroup, Button, OverlayTrigger, Tooltip
+} from 'react-bootstrap';
 import { metPreConv, metPrefSymbols } from 'src/utilities/metricPrefix';
 
 export default class NumeralInputWithUnitsCompo extends Component {
@@ -126,7 +128,7 @@ export default class NumeralInputWithUnitsCompo extends Component {
 
   render() {
     const {
-      bsSize, bsStyle, disabled, label, unit, name
+      bsSize, bsStyle, disabled, label, unit, name, showInfoTooltip
     } = this.props;
     const {
       showString, value, metricPrefix,
@@ -164,6 +166,20 @@ export default class NumeralInputWithUnitsCompo extends Component {
       return (
         <div className={`numeric-input-unit_${this.props.unit}`}>
           {labelWrap}
+          {showInfoTooltip && (
+            <OverlayTrigger
+              placement="top"
+              overlay={(
+                <Tooltip id="info-total-volume">
+                  It is only a value given manually, i.e. volume by definition - not (re)calculated
+                </Tooltip>
+              )}
+            >
+              <ControlLabel style={{ marginLeft: '5px' }}>
+                <span className="glyphicon glyphicon-info-sign" />
+              </ControlLabel>
+            </OverlayTrigger>
+          )}
           <InputGroup>
             <FormControl
               type="text"
@@ -216,7 +232,8 @@ NumeralInputWithUnitsCompo.propTypes = {
   label: PropTypes.node,
   bsSize: PropTypes.string,
   bsStyle: PropTypes.string,
-  name: PropTypes.string
+  name: PropTypes.string,
+  showInfoTooltip: PropTypes.bool,
 };
 
 NumeralInputWithUnitsCompo.defaultProps = {
@@ -227,5 +244,6 @@ NumeralInputWithUnitsCompo.defaultProps = {
   block: false,
   bsSize: 'small',
   bsStyle: 'default',
-  name: ''
+  name: '',
+  showInfoTooltip: false,
 };
diff --git a/app/packs/src/apps/mydb/elements/details/reactions/schemeTab/Material.js b/app/packs/src/apps/mydb/elements/details/reactions/schemeTab/Material.js
@@ -165,7 +165,6 @@ class Material extends Component {
     );
   }
 
-
   materialLoading(material, showLoadingColumn) {
     if (!showLoadingColumn) {
       return false;
@@ -522,7 +521,7 @@ class Material extends Component {
             </div>
           </OverlayTrigger>
         </td>
-
+  
         <td>
           <OverlayTrigger
             delay="100"
@@ -599,9 +598,13 @@ class Material extends Component {
   }
 
   generateMolecularWeightTooltipText(sample, reaction) {
-    const isProduct = reaction.products.includes(sample);
-    const molecularWeight = sample.decoupled ?
+    const isProduct = reaction.products.includes(sample)
+    let molecularWeight = sample.decoupled ?
       (sample.molecular_mass) : (sample.molecule && sample.molecule.molecular_weight);
+
+    if (sample.sample_type === 'Mixture' && sample.reference_molecular_weight) {
+      molecularWeight = sample.reference_molecular_weight.toFixed(4);
+    }
     let theoreticalMassPart = "";
     if (isProduct && sample.maxAmount) {
       theoreticalMassPart = `, max theoretical mass: ${Math.round(sample.maxAmount * 10000) / 10} mg`;

diff --git a/app/packs/src/apps/mydb/elements/details/reactions/schemeTab/ReactionDetailsScheme.js b/app/packs/src/apps/mydb/elements/details/reactions/schemeTab/ReactionDetailsScheme.js
@@ -1,4 +1,4 @@
-import React, { Component } from 'react';
+import React from 'react';
 import PropTypes from 'prop-types';
 import {
   ListGroup, ListGroupItem, FormGroup, ControlLabel, FormControl,
@@ -27,8 +27,10 @@ import TextTemplateActions from 'src/stores/alt/actions/TextTemplateActions';
 import TextTemplateStore from 'src/stores/alt/stores/TextTemplateStore';
 import ElementActions from 'src/stores/alt/actions/ElementActions';
 import { parseNumericString } from 'src/utilities/MathUtils';
+import ComponentsFetcher from 'src/fetchers/ComponentsFetcher';
+import Component from 'src/models/Component';
 
-export default class ReactionDetailsScheme extends Component {
+export default class ReactionDetailsScheme extends React.Component {
   constructor(props) {
     super(props);
 
@@ -106,9 +108,34 @@ export default class ReactionDetailsScheme extends Component {
       splitSample.reference = false;
     }
 
-    this.insertSolventExtLabel(splitSample, tagGroup, extLabel);
-    reaction.addMaterialAt(splitSample, null, tagMaterial, tagGroup);
-    this.onReactionChange(reaction, { schemaChanged: true });
+    if (splitSample.sample_type === 'Mixture') {
+      ComponentsFetcher.fetchComponentsBySampleId(srcSample.id)
+         .then(async components => {
+            const sampleComponents = components.map(component => {
+              const { component_properties, ...rest } = component;
+              const sampleData = {
+                  ...rest,
+                  ...component_properties
+              };
+              return new Component(sampleData);
+          });
+          await splitSample.initialComponents(sampleComponents);
+          const comp = sampleComponents.find(component => component.amount_mol > 0 && component.molarity_value > 0);
+          if (comp) {
+              splitSample.target_amount_value = comp.amount_mol / comp.molarity_value;
+              splitSample.target_amount_unit = 'l';
+          }
+          reaction.addMaterialAt(splitSample, null, tagMaterial, tagGroup);
+          this.onReactionChange(reaction, { schemaChanged: true });
+        })
+         .catch((errorMessage) => {
+          console.log(errorMessage);
+         });
+    } else {
+      this.insertSolventExtLabel(splitSample, tagGroup, extLabel);
+      reaction.addMaterialAt(splitSample, null, tagMaterial, tagGroup);
+      this.onReactionChange(reaction, { schemaChanged: true });
+    }
   }
 
   insertSolventExtLabel(splitSample, materialGroup, external_label) {