Spectral data analysis

Infrared spectrum analysisSystem Introduction

Infrared spectroscopy is widely used as a "molecular fingerprint" in the study of molecular structure and identification of substance types. Peak to peak matching between unknown infrared spectra and standard infrared spectra, also known as "fingerprint" verification, is usually an effective method for identifying compounds. Nowadays, humans have accumulated a large number of spectral atlases of standard substances, which are applied to infrared spectra through computer data mining technology to generate methods for characteristic spectral band structure correlation rules, and provide specific methods for representing the generated knowledge, selecting characteristic attributes, and mining rules. It has been well applied and has become a tool in spectral laboratories. In recent years, various computer retrieval software and databases for infrared spectra have been developed abroad for sale or rent, but typically cost an average of $1 per spectrum, which is far beyond the affordability of ordinary domestic units.

Infrared spectrum analysisSpectral content

The infrared spectrogram data processing system currently includes more than 300000 infrared spectrograms of various compounds, including polymers, drugs, organic solvents, chemical reagents, biological reagents, inorganic substances, minerals, fibers, activators, gas chromatography, industrial compounds, dyes and pigments, drugs and contraband, textiles, spices and essence, food additives, pesticides and agricultural products, monomers, important pollutants, polyols and organic silicon.

They can be queried and displayed graphically by spectral number, chemical name, molecular formula, etc. They can also be compared and retrieved based on the peak shape of the infrared spectrum of unknown samples. They have a wide range of applications in various fields such as unknown substance identification, chemical product quality control, criminal investigation, environmental protection, food, petroleum, plastic industry, teaching, and mineral analysis. The entire system includes a spectral information data input library module, a spectral information query module, and a spectral peak retrieval module; It also includes a spectral information database, a spectral peak code bar database, and a spectral graph database. The system is written in VC programming language and runs on the Windows platform.

Spectral peak retrieval

Users only need to import the spectrum of unknown substances to retrieve peak position and peak intensity data spectra with similar main absorption peaks from the library. The results list the similarity scores, spectral numbers, states, and molecular formulas of several compounds in the inventory that have the closest spectral shape to the unknown substance. By double clicking on a selected compound with the mouse, its spectral graph can be displayed for comparison and confirmation. If the user is not satisfied with the search results, they can view the initial data of the sample spectrum, and the system will prompt various possible options to adjust certain parameters and then search again for the user to choose from, until satisfactory results are obtained, thereby greatly improving the detection rate. This system is suitable for various infrared spectrometer manufacturers, and is compatible with infrared spectrum formats such as Bruker, Shimadzu, Varian, Thermo, PE, etc. It is very convenient for users to add and provides detailed instruction manuals. Users can also build their own spectral libraries.

The infrared spectrum data processing system can compare two spectra simultaneously and analyze each spectrum independently. Users can also process the spectra and edit the spectra provided by users. The processing methods include smoothing, baseline correction, ATR correction, spectral subtraction, normalization, spectral range processing (Truncation, Flatline), derivative calculation, etc. It can perform various interconversion operations such as absorbance transmittance on spectra.

The infrared spectrum data processing system currently includes over 300000 infrared spectra of various compounds, which can be flexibly subcontracted and sold according to user needs,

For more detailed information, please visit www.king-ber.com