Using Bar Infrared Spectra and Coincidence Indexes to Study the Diversity of Solid Cyanuric Acid Structures

Marcela Nilo,Claudio Costa Neto,Thais Simões

doi:10.21577/0103-5053.20180023

Abstract

A general method was developed for studying the diversity of individuals in a population based on the diversity of infrared spectra of solid cyanuric acid analytes obtained from various reactions of trichlorocyanuric acid. This method first generates infrared bar spectra for the analytes and then measures the coincidence and continence among pairs of the spectral peaks via confrontation matrices. Class markers are established to characterize analyte classes. Possible correlations among the employed reaction conditions and the nature of the produced solids, which are based on their infrared bar spectra, are discussed. The method of coincidence may be useful for characterizing polymorphs, particularly those of active pharmaceutical ingredients (APIs). The method may also be extended to define the homogeneity of solid analytes. The ANALIN module of the ANALOR software suite running on a dBase platform is used to generate the bar infrared spectra and to handle all calculations.

Highlights

This study began with the authors’ observation of ca. 30 infrared printed spectra generated directly from a spectrometer of the white precipitate resulting from a group of reactions with trichloroisocyanuric acid
The objective of this paper is to present results on the study of the diversity of infrared spectra of cyanuric acid obtained from various reactions using trichloroisocyanuric acid while adhering to two main directions: (i) generating the bar spectra of the various products and mapping the frequencies in order to group the analytes into classes, as well as concurrently determining the correlations between the reaction conditions and the structure of the solids produced
This paper showed the great diversity of the infrared spectra of the analytes produced from various reactions of trichloroisocyanuric acid

Summary

Introduction

This study began with the authors’ observation of ca. 30 infrared printed (common) spectra generated directly from a spectrometer of the white precipitate resulting from a group of reactions with trichloroisocyanuric acid. 30 infrared printed (common) spectra generated directly from a spectrometer of the white precipitate resulting from a group of reactions with trichloroisocyanuric acid. All these products are believed to be cyanuric acid, a diversity of infrared spectra was observed. The objective of this paper is to present results on the study of the diversity of infrared spectra of cyanuric acid obtained from various reactions using trichloroisocyanuric acid while adhering to two main directions: (i) generating the bar spectra of the various products and mapping the frequencies in order to group the analytes into classes, as well as concurrently determining the correlations between the reaction conditions and the structure (the class) of the solids produced.

Objectives

Methods

Results

Conclusion