Themed collection Challenges in analysis of complex natural mixtures

We present concepts of complexity, and complex chemistry in systems subjected to biotic and abiotic transformations, and introduce analytical possibilities to disentangle chemical complexity into its elementary parts as a global integrated approach termed systems chemical analytics.

Structural characterisation of the complete chemical milieu within complex mixtures is challenging. A summary of the discussions at this Faraday meeting is presented with an aim of highlighting where complex natural mixture analysis stands today.

Here, we describe three separations that can help overcome selective ionization in the analysis of petroleum samples.

In this paper we present a general approach for the blind identification of compounds from solutions using NMR spectroscopy and blind source separation algorithms.

Principal component analysis of ¹³C–¹H HSQC NMR spectra allows heparin from different animal sources to be differentiated, as well as spectral features that are specific to each heparin type to be identified.

We present here a data-driven systems biology framework for the rational design of biotechnological solutions for contaminated environments with the aim of understanding the interactions and mechanisms underpinning the role of microbial communities in the biodegradation of contaminated soils.

We report a novel technical approach for subcritical fluid extraction (SFE) for organic matter characterization in complex matrices such as soil.

In the present study, fourty medicinal plant samples collected in China were tested for inhibitory activity against α-glucosidase, α-amylase, and protein-tyrosine phosphatase 1B (PTP1B).

Building on a recently proposed comprehensive methodology, we propose herein a comparative analysis of soot particles produced by three different sources.

In this work we used Joint and Unique MultiBlock Analysis (JUMBA) for the integrated analysis of lipidomic, metabolomic and oxylipins data sets obtained from profiling of plasma samples from children infected with P. falciparum malaria.

We suggest an improved software pipeline for mixture analysis.

In this paper, we explore the ways in which manual sequential gating, machine learning and chemometrics compare, and show complementary strength in the analyses of the hierarchies of multicolour flow cytometry data, to resolve molecular and cell mixtures into insightful contributions to the immune system.

In the present work, the advantages of ESI-TIMS-FT-ICR MS to address the isomeric content of dissolved organic matter are studied.

Integration of MS2LDA substructure discovery with MAGMa spectral annotations and ClassyFire term predictions complemented with MotifDB significantly advances metabolite annotation.

A practical example, the characterization of polysorbates by high-resolution comprehensive two-dimensional liquid chromatography in combination with high-resolution mass spectrometry, is described as a culmination of recent developments in 2D-LC and as an illustration of the current state of the art.

We report a selective liquid-phase hydrogen/deuterium exchange coupled to ultra-high resolution FTICR MS for structural investigations of individual constituents of humic substances isolated from coal samples of different origin.

This paper investigates the relationship between apparent size distribution and molecular complexity of dissolved organic matter from the natural environment.

We report an on-line NMR dereplication pipeline, from raw data to spectral fingerprints of the active compounds.

A suite of NMR experiments using combined chemical shifts to separate resonances in two rather than three dimensions.

Novel SPE-NMR methods were developed for selective retention of metabolites in human urine.

MDGC-Prep is used in combination with NMR, GC-FTIR and GC-MS analyses for the structure elucidation of an unknown component from Eugenia uniflora L. essential oil.

The purpose of this study was to identify and characterize compounds that are refractory to the hydrodenitrogenation process.

In this work, a novel SFC–NMR setup was successfully adapted to separate and characterize polar compounds in complex matrices.

A viscous sucrose solution is used for the first time to access individual NMR spectra of mixture components under spin diffusion conditions.

Here, a targeted NMR experiment is introduced which selectively detects the formation of ¹³C–¹²C bonds in mixtures.