|
| 1 | +--- |
| 2 | +title: "Hierarchical materials: a Sample extension" |
| 3 | +sidebar_label: "Hierarchical Material" |
| 4 | +sidebar_position: 2 |
| 5 | +--- |
| 6 | + |
| 7 | +import { FigCaption, YouTubeFrame } from "@site/src/js/layout"; |
| 8 | + |
| 9 | +:::info |
| 10 | + |
| 11 | +This feature is currently in development. |
| 12 | + |
| 13 | +::: |
| 14 | + |
| 15 | +:::danger[Caution] |
| 16 | + |
| 17 | +This page is still being edited and reviewed. |
| 18 | + |
| 19 | +::: |
| 20 | + |
| 21 | +## Overview |
| 22 | + |
| 23 | +**Hierarchical Material** is a sample type in Chemotion ELN designed for complex, multi-component physical materials — such as pellets, powders, or colloidal systems. It extends the standard sample with dedicated physical properties and a composition table for recording what the material is made of. |
| 24 | + |
| 25 | +It also introduces a new set of **Surface Chemistry templates** in the Ketcher editor, enabling graphical representation of surface structures directly on the canvas. |
| 26 | + |
| 27 | +**Key features:** |
| 28 | +- Physical property fields (state, size, shape, color, particle size, and more) |
| 29 | +- A composition table to record components and their contributions |
| 30 | +- Surface Chemistry templates for visualizing surface structures in Ketcher |
| 31 | +- Automatic type detection on save when a surface chemistry structure is present |
| 32 | + |
| 33 | +--- |
| 34 | + |
| 35 | +## Selecting the Hierarchical Material Type |
| 36 | + |
| 37 | +1. Open (or create) a sample. |
| 38 | +2. In **Sample Properties**, open the **Sample Type** dropdown. |
| 39 | +3. Select **Hierarchical Material**. |
| 40 | +4. Additional fields specific to this type appear in the properties panel. |
| 41 | + |
| 42 | +:::tip |
| 43 | + |
| 44 | +When saving a sample, the type is **automatically set to Hierarchical Material** if a Surface Chemistry shape (from the Ketcher editor) is detected in the structure. You do not need to set it manually in that case. |
| 45 | + |
| 46 | +::: |
| 47 | + |
| 48 | +--- |
| 49 | + |
| 50 | +## Surface Chemistry Templates in Ketcher |
| 51 | + |
| 52 | +The Ketcher editor ships with a set of pre-defined **Surface Chemistry templates** you can place onto the canvas to represent surface structures graphically. |
| 53 | + |
| 54 | +### Adding a Template |
| 55 | + |
| 56 | +1. Open the Ketcher editor on a sample. |
| 57 | +2. Click the **Shapes** button in the toolbar. |
| 58 | +3. Select a template from one of the two categories: |
| 59 | + - **Basic templates** |
| 60 | + - **Semantic templates** |
| 61 | +4. After selecting the shape, it will be placed inside the canvas. |
| 62 | + |
| 63 | + |
| 64 | + |
| 65 | +### Adding Labels to Shapes |
| 66 | + |
| 67 | +Once a shape is on the canvas, you can label it using the **T** button next to the Shapes button. The **T** button is automatically enabled when a shape is selected. |
| 68 | + |
| 69 | +1. Select a single shape on the canvas — the **T** button will become active. |
| 70 | +2. Click the **T** button. |
| 71 | +3. Type the label text in the popup window. |
| 72 | +4. Click **Save**. |
| 73 | + |
| 74 | + |
| 75 | + |
| 76 | +--- |
| 77 | + |
| 78 | +## Additional Properties |
| 79 | + |
| 80 | +When the sample type is set to **Hierarchical Material**, the following extra fields become available: |
| 81 | + |
| 82 | +| Property | Type | Example / Notes | |
| 83 | +|---|---|---| |
| 84 | +| **State** | Pre-defined dropdown | Solid Powder, Solid Pellet, Solid Monolith, Solid Shape, Liquid Colloidal, Liquid Solution | |
| 85 | +| **Height** | Numeric (cm/mm) | e.g. `5 cm` | |
| 86 | +| **Width** | Numeric (cm/mm) | e.g. `3 cm` | |
| 87 | +| **Length** | Numeric (cm/mm) | e.g. `10 cm` | |
| 88 | +| **Diameter** | Numeric (cm/mm) | e.g. `2.5 cm` | |
| 89 | +| **Shape** | Free text | e.g. Spherical, Cubic | |
| 90 | +| **Material** | Free text | e.g. Glass, Plastic | |
| 91 | +| **Color** | Pre-defined color palette | Red, Pink, Purple, Blue, Green, Yellow, Orange, Brown, Grey, … | |
| 92 | +| **Particle size** | Free text | e.g. Medium, 50 µm | |
| 93 | +| **Sieve fraction** | Free text | e.g. 100–200 µm | |
| 94 | +| **CSPI** (Crystallization Set-Point Index) | Free text | e.g. 45 °C | |
| 95 | +| **Storage condition** | Free text | e.g. Room temperature | |
| 96 | + |
| 97 | +> Numeric size fields (Height, Width, Length, Diameter) are stored as floats. All other hierarchical fields are stored as strings. |
| 98 | +
|
| 99 | +--- |
| 100 | + |
| 101 | +## Composition Table |
| 102 | + |
| 103 | +Hierarchical materials include a dedicated **Composition table** to record the components that make up the material. |
| 104 | + |
| 105 | +- Each row represents one component. Select an existing sample as the **component reference**. |
| 106 | +- Enter the component's **contribution** to the overall material (e.g. weight percentage or molar ratio). |
| 107 | +- The table is saved when you save the sample. |
| 108 | + |
| 109 | +--- |
| 110 | + |
| 111 | +## Demo |
| 112 | + |
| 113 | +<YouTubeFrame |
| 114 | + src="https://www.youtube-nocookie.com/embed/ZczXxgT_NNw" |
| 115 | + title="Hierarchical Material demo" |
| 116 | +/> |
| 117 | +<FigCaption text="Hierarchical Material: sample type and Surface Chemistry templates" /> |
| 118 | + |
| 119 | +## Overview Screenshot |
| 120 | + |
| 121 | + |
| 122 | + |
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