Combined use of conventional and second-derivative data in the SIMPLISMA self-modeling mixture analysis approach

Analytical Chemistry
Willem WindigClaude Brémard

Abstract

Simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) is a successful pure variable approach to resolve spectral mixture data. A pure variable (e.g., wavenumber, frequency number, etc.) is defined as a variable that has significant contributions from only one of the pure components in the mixture data set. For spectral data with highly overlapping pure components or significant baselines, the pure variable approach has limitations; however, in this case, second-derivative spectra can be used. In some spectroscopies, very wide peaks of components of interest are overlapping with narrow peaks of interest. In these cases, the use of conventional data in SIMPLISMA will not result in proper pure variables. The use of second-derivative data will not be successful, since the wide peaks are lost. This paper describes a new SIMPLISMA approach in which both the conventional spectra (for pure variables of wide peaks) and second-derivative spectra (for pure variables of narrow peaks, overlapping with the wide peaks) are used. This new approach is able to properly resolve spectra with wide and narrow peaks and minimizes baseline problems by resolving them as separate components. Examples will be given of NMR spectra of surfac...Continue Reading

Citations

Feb 19, 2013·Journal of Hazardous Materials·Guillaume FalgayracClaude Brémard
Jun 23, 2005·Applied Spectroscopy·Slobodan SasićMartin J Snowden
Mar 28, 2012·Applied Spectroscopy·Kathryn Rebecca FegaDor Ben-Amotz
May 15, 2018·Integrative Biology : Quantitative Biosciences From Nano to Macro·Stefano FornasaroValter Sergo
Jul 1, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Séverine MarquisClaude Brémard
Mar 31, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Fatima BelhadjZoubir Derriche
May 22, 2009·Physical Chemistry Chemical Physics : PCCP·A MoissetteM Hureau
Dec 17, 2005·Magnetic Resonance in Chemistry : MRC·R HuoL M C Buydens
Jul 17, 2009·Physical Chemistry Chemical Physics : PCCP·Matthieu HureauHervé Vezin
Jul 27, 2012·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Matthieu HureauClaude Brémard
Jan 4, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sonia CarréIsabelle Batonneau-Gener
Jun 25, 2009·Analytical Chemistry·Aalim M WeljieHans J Vogel
Nov 3, 2005·Journal of the American Chemical Society·Alain MoissetteClaude Brémard
Apr 1, 2006·Environmental Science & Technology·Yann BatonneauClaude Bremard
Nov 17, 2004·Environmental Science & Technology·Yann BatonneauSophie Sobanska
Oct 1, 2021·Analytical Chemistry·Joëlle De Meutter, Erik Goormaghtigh

❮ Previous
Next ❯

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.