Automated Identification of Ions Observed in Mass Spectra of Inorganic Compounds Using Isotopic Distribution Brute Force: Methodology and Performance Measurements.

This Article describes the method of isotopic distribution brute force, which can be used to identify ions registered in mass spectra of inorganic compounds in an automated manner when a library search cannot be conducted. A detailed description of the isotopic distribution brute force methodology is presented, including a discussion of computation-related difficulties. The ability of the proposed algorithm to identify various inorganic ions is tested on a small set of real-life low-resolution mass spectra of lead halides and copper halides.

Application of matrix-assisted laser desorption/ionization in the studies of phosphotungstic acid.

Rationale: Phosphorotungstic acid (PTA) has many applications, especially in the field of catalysis, due to its structural properties. However, the structure of PTA is studied mainly using theoretical methods. Matrix-assisted laser desorption/ionization (MALDI) has the potential to be an effective method for the experimental study of heteropolyacids.

A comparative study of the predictive performance of different descriptor calculation tools: Molecular-based elution order modeling and interpretation of retention mechanism for isomeric compounds from METLIN database.

In the pharmaceutical industry, the need for analytical standards is a bottleneck for comprehensive evaluation and quality control of intermediate and end products. These are complex mixtures containing structurally related molecules. In this regard, chromatographic peak annotation, especially for critical pairs of isomers and closest structural analogs, can be supported by using a Quantitative Structure Retention Relationship (QSRR) approach.

Thermodynamic Characteristics and Selectivity of the Liquid-Phase Adsorption of Aromatic Compounds on Hypercrosslinked Polystyrene Networks with Ultimate-High Crosslinking Densities by Data of Liquid Chromatography.

This study delves into the thermodynamics of liquid-phase adsorption on hypercrosslinked polystyrene networks (HPSNs), widely recognized for their distinct structure and properties. Despite the considerable progress in HPSN synthesis and characterization, gaps persist regarding the chromatographic retention mechanism, thermodynamics of adsorption, and their impact on the adsorption selectivity, especially in the case of networks with ultra-high crosslinking densities (up to 500%). Utilizing high-performance liquid chromatography (HPLC), we have explored, for the first time, the thermodynamic intricacies of liquid-phase adsorption onto HPSNs crosslinked in the entire range of the crosslinking degree from 100 to 500%.