Utilization of spectrometric information in linked gas chromatography-Fourier transform infrared spectroscopy-mass spectrometry

Abstract

Fourier transform infrared (FTIR) and mass spectral (MS) data collected with linked GC-IR-MS systems are combined in a complementary fashion to Identify organic mixture components. Methodology to combine and compare Infrared and mass spectral Information generated by the linked system Is discussed. A 30-component mixture Is analyzed to demonstrate application of the system to mixture analysis. Analysis of a complex environmental soil sample further Illustrates the value of the methodology. Concurrent utilization of both types of spectral Information Increases the reliability of librarysearch-based Identifications. Thus, use of a 3304-member

Hyphenated Methods for Identification After Chromatographic Separation

“…The strip of argon is subsequently rotated through the infrared beam and a series of absorption spectra are measured by reflectance. Some problems remain in harmonizing the use of the mass spectral and infrared data to reduce the ambiguity of spectral interpretation using library search routines [125]. This lack of intermolecular interactions and absence of molecular rotation leads to infrared spectra having narrow lines and detailed fine structure.…”

High-Speed Gas Chromatography—Multiplex Coherent Raman Analysis of BTEX

“…However, mass spectrometric detection is not able to discriminate between isomers, which can be a problem when isomers have similar properties (e.g., boiling points) that cause them to co-elute. In such cases, gas chromatography-Fourier transform infrared spectroscopy (GC-FTIR) can serve as an attractive alternative to GC-MS. [1][2][3][4] Speed and accuracy have become increasingly important figures of merit in the field of chemical analysis; reducing the time required for an analysis can reduce costs and permit more samples to be analyzed. However, increasing the speed in GC can cause co-elution, which can compromise accuracy.…”

Joint Neural Network Interpretation of Infrared and Mass Spectra

“…Reports of joint utilization of both infrared and mass spectral data have been sparse, although they complement each other well and offer distinct advantages in conjunction with separation techniques . Curry developed a program which pools the responses from both an IR expert system and STIRS 15 for structure elucidation, and Cooper and Wilkins showed that spectral search in a combined IR/MS library yields more reliable results than using separate libraries . A combined IR/MS library was compressed with PCA by 75%, but the results were not compared with either uncompressed or separate library compression …”

“…24 Curry 25 developed a program which pools the responses from both an IR expert system and STIRS 15 for structure elucidation, and Cooper and Wilkins showed that spectral search in a combined IR/MS library yields more reliable results than using separate libraries. 26 A combined IR/MS library was compressed with PCA by 75%, but the results were not compared with either uncompressed or separate library compression. 27 However, merging infrared and mass spectra for neural network assisted structure elucidation has never been attempted before.…”