BARCHAN: Blob Alignment for Robust CHromatographic ANalysis (GCxGC)

In 1987, G. P. Barchan et al.  wrote a paper called: Gas chromatographic method of determining carbon monoxide and dioxide. But barkhan, or barchan, means more outside gas chromatography. It refers to sand dunes, with crescent shapes, modeled by the wind.

BARCHAN: crescent-shaped sand dunes

They inspired our image registration tool for comprehensive 2D chromatography peak alignment (GCxGC or GC2D). It was just published as BARCHAN: Blob Alignment for Robust CHromatographic ANalysis (GCxGC), Journal of Chromatography A, February 2017. For given 2D chromatogram areas of interest, a baseline removal (BEADS) is applied, a peak detection is performed, blobs are detected and registered with a mixed rigid/non-rigid transformation based on the Coherent Point Drift technique.

A pair of GCxGC chromatogram areas of interest.

BARCHAN registration, example.

The preprint is here. The HAL and the arxiv version. The abstract is next:

Abstract: (Comprehensive) Two dimensional gas chromatography (GCxGC) plays a central role into the elucidation of complex samples. The automation of the identification of peak areas is of prime interest to obtain a fast and repeatable analysis of chromatograms. To determine the concentration of compounds or pseudo-compounds, templates of blobs are defined and superimposed on a reference chromatogram. The templates then need to be modified when different chromatograms are recorded. In this study, we present a chromatogram and template alignment method based on peak registration called BARCHAN. Peaks are identified using a robust mathematical morphology tool. The alignment is performed by a probabilistic estimation of a rigid transformation along the first dimension, and a non-rigid transformation in the second dimension, taking into account noise, outliers and missing peaks in a fully automated way. Resulting aligned chromatograms and masks are presented on two datasets. The proposed algorithm proves to be fast and reliable. It significantly reduces the time to results for GCxGC analysis.

Highlights

• BARCHAN: 2D chromatogram and template alignment based on peak registration.

• The alignment is performed by probabilistic estimation with a Gaussian Mixture Model.

• It combines a rigid and a non-rigid transformation for complex samples analysis.

• The method accounts for noise, outliers and missing peaks in an automated way.

• BARCHAN significantly reduces the time to results for GC×GC analysis.

This work is a follow-up of preceding chromatography papers:

1. Chromatogram baseline estimation and denoising using sparsity (BEADS)
2. Comprehensive Two-Dimensional Gas Chromatography for Detailed Characterisation of Petroleum Products
3. Characterization of middle-distillates by comprehensive two-dimensional gas chromatography (GCxGC): a powerful alternative for performing various standard analysis of minewddle distillates
4. Comparison of conventional gas chromatography and comprehensive two-dimensional gas chromatography for the detailed analysis of petrochemical samples

A news-like description on IFP Energies nouvelles is provided:

(in French) at: Voyage au cœur des dunes pour des produits en quête d’identité, ou comment le traitement d’images accélère leur caractérisation
(in English) A journey to the heart of dunes for products in quest of identity, orhow image processing accelerates their characterization

Call for papers: Advances in signal and image processing for physico-chemical analysis

(CfP: Deadline extension) Looking for new frontiers in signal and image processing applications in physico-chemical analysis? Have compressive sensing results for mass spectrometry? Got improvements on the Savitsky-Golay filter? Consider the following call for contributions.

 Call for papers: Dossier, Special issue on Advances in signal and image processing for physico-chemical analysis (pdf)

Deadlines : Final manuscript: February 17th, 2012

Oil & Gas Science and Technology - Revue d'IFP Energies Nouvelles (online journal) 

WikiCfP: OGST-SIP-PCA

With the advent of more affordable, higher resolution or innovative data acquisition techniques (for instance hyphenated instrumentation such as two-dimensional chromatography), the need for advanced signal and image processing tools has grown in physico-chemical analysis, together with the quantity and complexity of acquired measurements. Either with mono- (signals) or two-dimensional (from hyphenated techniques to standard images) data, processing generally aims at improving quality and at providing more precise quantitative assessment of measurements of materials and products, to yield insight or access to information, chemical properties, reactive dynamics or textural properties, to name a few (for instance). Although chemometrics embrace from experimental design to calibration, more interplay between physico-chemical analysis and generic signal and image processing is believed to strengthen the two disciplines. Indeed, although they strongly differ in background and vocabulary, both specialities share similar values of best practice in carrying out identifications and comprehensive characterizations, albethey of samples or of numerical data.
The present call for papers aims at gathering contributions on recent progresses performed and emerging trends concerning (but not limited) to:

• 1D and 2D acquisition, sparse sampling (compressive sensing), modulation/demodulation, compression, background/baseline/trend estimation, enhancement, integration, smoothing and filtering, denoising, differentiation, detection, deconvolution and source separation, resolution improvement, peak or curve fitting and matching, clustering, segmentation, multiresolution analysis (wavelets), mathematical morphology, calibration, multivariate curve resolution, property prediction, regression, data mining, tomography, visualization,

pertaining to the improvement of physico-chemical analysis techniques, including (not exclusively):

• (high-performance) gas, liquid or ion chromatography; gel electrophoresis; diode array detector; Ultraviolet (UV), visible, Infrared (NIR, FIR), Raman or Nuclear Magnetic Resonance (NMR) spectroscopy, X-ray diffraction (XRD), X-Ray Absorption (EXAFS, XANES), mass spectrometry; photoacoustic spectroscopy (PAS); porosimetry; hyphenated techniques (GCxGC); electron microscopy (SEM, TEM),

in the following proposed domains (not exclusively):

• catalysis, chemical engineering, oil and gas production, refining processes, petrochemicals, and other sources of energy, in particular alternative energies with a view to sustainable development.

Provisional deadlines:

• Statement of intent: January 31st, 2012
• Submission of final manuscript: February 17th, 2012
• Publication: 2nd semester 2012 

Refering links:
Thierry Gallouët Igor Carron at Nuit Blanche in Around the blogs in 80 hours, Harris Georgiou, GdR ISIS

More details:
http://tinyurl.com/ogst-signal-chemical-analysis
http://www.laurent-duval.eu/lcd-cfp-ogst-2012-call-for-papers-signal-image-processing-physico-chemical-analysis.html