0000000000613824

AUTHOR

Pekka Laatikainen

showing 3 related works from this author

<strong>QUANTITATIVE QUANTUM MECHANICAL NMR ANALYSIS: THE SUPERIOR TOOL FOR ANALYSIS OF BIOFLUIDS</strong>

2016

Almost automatic quantitative analysis of biofluids is now behind only a few clicks from sample to EXCEL table after minimal sample preparation (move 0.3 ml sample into NMR tube and add buffer), without separations, calibration and reference materials, even for unknown compounds!  Each organic compound with protons gives a highly diagnostic and unique NMR spectrum which is practically identical with any spectrometer operating at certain field. A distinctive feature of high-resolution 1D NMR spectra is that even the most complex spectrum of a compound can be described by a few spectral parameters within experimental accuracy, employing a quantum mechanical theory. The NMR spectral parameters…

chemistry.chemical_compoundMaterials sciencechemistrySpectrometerAnalytical chemistryProton NMRCalibrationNMR tubeSample preparationNuclear magnetic resonance spectroscopyCombinatorial chemistryThorinSpectral lineProceedings of The 1st International Electronic Conference on Metabolomics
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Comprehensive Strategy for Proton Chemical Shift Prediction: Linear Prediction with Nonlinear Corrections

2014

A fast 3D/4D structure-sensitive procedure was developed and assessed for the chemical shift prediction of protons bonded to sp3carbons, which poses the maybe greatest challenge in the NMR spectral parameter prediction. The LPNC (Linear Prediction with Nonlinear Corrections) approach combines three well-established multivariate methods viz. the principal component regression (PCR), the random forest (RF) algorithm, and the k nearest neighbors (kNN) method. The role of RF is to find nonlinear corrections for the PCR predicted shifts, while kNN is used to take full advantage of similar chemical environments. Two basic molecular models were also compared and discussed: in the MC model the desc…

business.industryComputer scienceGeneral Chemical EngineeringMonte Carlo methodLinear predictionGeneral ChemistryLibrary and Information SciencesMachine learningcomputer.software_genreComputer Science ApplicationsRandom forestk-nearest neighbors algorithmMolecular dynamicsNonlinear systemPrincipal component regressionArtificial intelligenceStatistical physicsbusinessConformational isomerismcomputerta116Journal of Chemical Information and Modeling
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Tietokoneistettu NMR-spektroskopia : uuden sukupolven käyttöliittymä ja spektrianalyysi

2017

Korkean resoluution NMR-spektroskopia eroaa muista molekyylispektroskopioista siinä, että jopa kaikkein monimutkaisimmat, tuhansista yksittäisistä spektriviivoista muodostuvat spektrit voidaan esittää vain muutaman parametrin avulla käyttämällä kvanttimekaanista teoriaa. Tietokoneistetun NMR-spektrianalyysin tarkoituksena on määrittää nämä parametrit havaitusta spektristä kvanttimekaanisen spektrianalyysin (QMSA) avulla. Tutkielmassa käydään läpi tietokoneistetun NMR-spektroskopian taustahistoriaa ja teoriaa sekä sivutaan sen eri käyttökohteita. Tutkielman kokeellisessa osassa luotiin käyttöliittymä (ChemAdder) tietokoneistettuun NMR-spektroskopiaan erikoistuneeseen tietokoneohjelmaan, joka…

NMR-spektroskopiaNMRkvantitatiivinen
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