Surface enhanced Raman spectroscopy database of antibiotics

Overview

In response to the critical need for efficient antibiotic management and classification, we have established a comprehensive SERS spectral database specifically for antibiotics. This database encompasses 31 categories and a total of 200 different antibiotics, featuring an impressive collection of 12,800 spectral entries. Utilizing advanced deep learning techniques, the database enables precise classification of antibiotics.

The database provides the following key contents:

Basic Information of Antibiotics: 1.This includes details such as antibiotic type, molecular weight, SMILES , chemical formula, mechanisms of action, and clinical applications.
Raman Spectra of Each Antibiotic: 2.Detailed spectral data for each antibiotic, highlighting the biological significance of spectral characteristic peaks.
Prediction and Classification:3.Advanced algorithms are used to predict and classify spectral data of unknown antibiotics, enhancing the accuracy and efficiency of antibiotic identification.

This resource aims to facilitate research and development in the field of antibiotic analysis, offering invaluable tools for both academic and clinical applications. The integration of deep learning technology further underscores the innovative approach taken to ensure comprehensive and precise antibiotic classification and management.

Home

The homepage provides a comprehensive overview of our website. Allow searching for antibiotics by querying their name, CAS ID, or Pubchem ID. It includes website introduction and details of our services. Our aim is to provide users with a broad understanding of web pages.

Browser

The browser page displays the classification of antibiotics in the form of a radial tree map, which mainly includes the following functions:

1. The quick location search widget can quickly locate the required antibiotics.

2. The radial tree map can be zoomed in and out by turning the mouse wheel.

3. When the mouse is placed on the antibiotic name, the detailed information of the antibiotic classification will be automatically displayed.

Spectral Database:

The spectral database page mainly includes three sub modules:

1.Search module

By querying keywords such as name, CAS ID, or Pubchem ID, it is convenient to quickly locate antibiotics.

2. Classification module

All antibiotics have two ways of dissolution.

Classify antibiotics according to their types.

Classify antibiotics based on the first letter of their English names.

3. Information module

This module contains basic information and Raman data for all antibiotics.

The search project page displays the chemical structure and name of each antibiotic. Click on the name and you will be redirected to the detailed information page of antibiotics.

The generated page mainly includes the following information: basic characteristics of antibiotics, brief introduction, mechanism of action, clinical applications, basic information of Raman spectroscopy, and references.

Prediction

The Prediction page can predict the SERS of the unknown samples according to the following process:

(1) Demo file download, upload the data format should be the same as Demo file.
(2) File upload, upload the file to be tested in accordance with the format.
(3) Prediction results, this part is consisted of three parts:
- Classification result of antibiotics.
- Average spectrum display, placing the mouse over the spectrum allows viewing of the Raman shift and intensity of characteristic peaks.
- New submission. After completing a prediction task, users can submit a new task again.

SERS-ATB