Strategies for structure elucidation of small molecules using gas chromatography-mass spectrometric data

An Overview of Plant Volatile Metabolomics, Sample Treatment and Reporting Considerations with Emphasis on Mechanical Damage and Biological Control of Weeds

“…Zhang et al . () outline and discuss strategies for identifying unknown compounds using RIs and fragmentation patterns.…”

Chemometrics in instrumental analysis of complex systems—in honor and memory of Yi‐Zeng Liang

“…Thus far, the commonly used method for qualitative analysis of GC‐MS data is the spectral library search; however, library searches possess the following disadvantages: (1) It only works for compounds in the library, and (2) since many similar mass spectra exist in the reference library, we always have a hit list of candidates with similar numerical similarity indices, which make it difficult for the analyst to select the correct candidate. To overcome these disadvantages, Liang et al proposed and summarized seven strategies that improve identification accuracy in four aspects, including the discovery of mass spectral characteristics, special database construction, elimination of retention index variation, and mass spectral differences …”

“…From the insight of the full use of information from sampling, extraction, and derivation of chromatographic conditions, a special database might be a simple and convenient choice; however, a special database is still inadequate for the identification of unknown compounds. Data mining of reference mass spectra is necessary to discover mass spectral characteristics and retention indices, which are important information for building an intelligent database and providing possible candidates with the help of chemometric methods …”

MS Methodological Overview

“…21 The above EI-MS-based strategies do not work for the commonly used soft ionization techniques, because by using different mass spectrometers completely different MS/MS spectra can be obtained. In GC-MS-based measurements an effective approach can be the combination of EI mass spectra and GC retention indices.…”