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SmartAdd - Service

SmartAdd is a web-based companion service for Chemotion that helps researchers import, organize, and prepare chemical data before sending it into Chemotion. Instead of wrestling with complex file structures or scattered files, SmartAdd gives you a clear, visual tree view to curate your collection.

🌐 Access SmartAdd: https://smartadd.chemotion.net/

SmartAdd is a service that does not require installation and can be directly used and managed by KIT.

Overview​

SmartAdd streamlines the process of preparing research data for the Chemotion ELN. With its intuitive drag-and-drop interface and visual tree editor, you can quickly organize samples, reactions, and analytical data before exporting to Chemotion.

Key Features​

  • 📤 Easy Upload: Drag & drop files or ZIP archives
  • 🌳 Visual Tree View: See your data organized hierarchically
  • ✏️ Inline Editing: Edit sample, reaction, and analysis properties directly
  • ✏️ Rich Text Editing: Quill editor for formatted descriptions with full text formatting capabilities
  • 🎨 Structure Editor: Integrated Ketcher molecular structure editor for creating and editing MOL files
  • 🔗 Multi-Sample Reaction Support: Add multiple samples to reactions with automatic smart sorting
  • ✅ SMILES Validation: Real-time molecular structure validation and syntax checking
  • 🖼️ Reaction Tooltips: Hover over reactions to preview reaction scheme images
  • ✅ Enhanced Validation: Real-time SMILES and MOL file validation with detailed error reporting
  • 🌐 Excel Template Support: Use our Excel template format to auto-generate collection structure (samples, reactions)
  • 📦 Chemscanner Integration: Import Chemscanner export.json/zip to auto-generate collection structure
  • 🚀 Direct Chemotion Integration: Upload directly to your Chemotion ELN server with secure authentication
  • 📊 Dataset Management: Control which datasets are included or excluded from export
  • 📦 Export Ready: Generate Chemotion-compatible ZIP files or upload directly
  • 🌐 No Installation: Runs entirely in your browser with auto-save functionality

Complete Tutorial Video​

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Why Use SmartAdd?​

Before SmartAdd​

Working with chemical research data often means:

  • 📂 Hours spent organizing scattered files
  • ⏰ Manual entry of sample/reaction information
  • 📈 Steep learning curve for new users
  • ❌ Higher risk of errors during import

With SmartAdd​

SmartAdd provides:

  • ✅ Drag & Drop: Organize files in minutes
  • ✅ Visual Organization: Tree view clearly shows collection structure
  • ✅ Inline Editing: Edit samples, reactions, and analyses directly
  • ✅ Export-Ready Data: Prepare data for Chemotion effortlessly
  • ✅ Smart Validation: SMILES notation and mol file validation along with dataset management
  • ✅ Direct Upload: Connect directly to Chemotion ELN server

Documentation​

Explore detailed guides for using SmartAdd:

🚀 Getting Started​

Learn the basics: requirements, first upload, interface overview, and your first export.

📋 Complete Workflow​

Step-by-step guide from uploading data to importing into Chemotion, including property editing and organization strategies.

💡 Tips & Best Practices​

Optimize your workflow with proven practices for file organization, naming conventions, and quality control.

🔧 Troubleshooting​

Solutions to common issues with uploads, editing, exports, and performance.

Quick Start​

New to SmartAdd? Follow these steps:

Manual Workflow:​

  1. Upload Analytical Files: Drag & drop analytical data files or ZIP archives—they appear in the input list (left)
  2. Create Structure: Use "Add Sample" and "Add Reaction" buttons to build your collection manually (right panel)
  3. Assign Files: Drag analytical files from the input list (left) to samples/analyses in the tree (right)
  4. Edit Properties: Click nodes to edit sample/reaction properties, validate SMILES, assign roles
  5. Export: Download as ZIP or upload directly to Chemotion ELN

Auto-Generate Workflow:​

  1. Upload Chemscanner ZIP or Excel Template: Drag the file to auto-generate collection structure
  2. Review Structure: Check auto-generated samples and reactions in the assignment tree (right)
  3. Assign Analytics: Drag analytical files from input list to the generated samples/analyses
  4. Edit & Refine: Adjust properties as needed
  5. Export: Download as ZIP or upload directly to Chemotion ELN
tip

Watch the complete tutorial video above for a visual walkthrough of the entire process.

Interface Overview​

📥 Left Panel - Import & Actions​

  • Upload Area: Drag files or ZIP archives here
  • Upload Progress: Track processing status
  • Action Buttons: Clear Input tree(files) & clear Assignment tree(reactions, samples tree)
  • Drag analytical files or ZIP archives
  • Use action buttons to add entities
  • Click Clear to reset workspace

🌳 Right Workspace - Tree View & Editor (Data Preparation)​

  • Action Buttons: Add Sample, Add Reaction and Export Collection
  • Tree View: Hierarchical display of collections (samples, reactions, analyses)
  • Clickable Nodes: Select items to view/edit properties
  • Properties Editor: Edit selected item details
  • Expand/collapse nodes to explore hierarchy
  • Select a node to edit its properties
  • Changes save instantly (No need to update button)

Supported Data Types​

SmartAdd works with various chemical data formats:

Analytical Data Files (Input List)​

  • Spectra: NMR, IR, data files
  • Images: PNG, JPG, TIFF
  • Raw Data: CSV, TXT, vendor-specific formats
  • Archives: ZIP files containing analytical data

Structure Import Files (Auto-Generate Collections)​

  • Chemscanner Exports: ZIP files with export.json (auto-generates samples/reactions)
  • Excel Templates: .xlsx files following our template format with structures and metadata (auto-generates collections samples/reactions)
  • MOL Files: Molecular structure files

What's Coming Next?​

SmartAdd is feature-complete and ready for production use! We continue to monitor user feedback and may add enhancements based on community needs. If you have suggestions for new features or improvements, please reach out to the Chemotion team at chemotion-smartadd@lists.kit.edu.

Need Help?​