Small Molecule Analysis

Small Molecule Analysis

Starting in basic target discovery, the need for investigatory pharmaceutical research is present at every stage in the development and launch of a therapeutic product. Even after release there can be a need to investigate unexpected drug outcomes or issues with process manufacturing. Often the degradants, metabolites, or interactions with endogenous compounds need to be elucidated in the process of drug development which may require a multitude of techniques from matrix-assisted laser desorption ionization (MALDI) mass spectrometry to crystalline transition thermal analysis.

With Shimadzu’s full line of analytical instrument solutions, we offer tools to meet the needs of your tasks characterizing novel small molecules. For basic metabolomics research, advanced method development, or process impurity identification, our flexible and robust instrument solutions are the ideal platform for your small molecule analysis.

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Featured Applications

Simplified Approach for structural elucidation and quantitation for Pharmaceutical API and related impurities

Simplified Approach for structural elucidation and quantitation for Pharmaceutical API and related impurities

This study has been carried out for structural elucidation of paracetamol and its related impurities followed by quantitation of representative impurities using LCMS-9030, Q-TOF. The LCMS-9030 is built using a remarkably stable TOF tube iRefTOFTM, to deliver both high resolution and accurate mass with stability; attributes essential for compound identification, confident formula assignment and quantitation.

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Structural Analysis of Impurities in the Pharmaceuticals Using Trap-Free 2D HPLC and the LCMS-9030

Structural Analysis of Impurities in the Pharmaceuticals Using Trap-Free 2D HPLC and the LCMS-9030

This report introduces and example of the structural analysis in which impurities detected under nonvolatile mobile phase conditions were converted into volatile mobile phase conditions on-line without any complicated examination using a trap free 2-dimensional (2D) HPLC and then subjected to precision mass spectrometry using the LCMS-9030 Q-TOF.

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Improved Analytical Workflow for Phospholipids by Nexera-e and Co-Sense for Impurities

Improved Analytical Workflow for Phospholipids by Nexera-e and Co-Sense for Impurities

The comprehensive two-dimensional Nexera-e, offering exhaustive analysis of diverse compounds, and the Co-sense series, permitting high resolution and enrichment of specific fractions, make it possible to compare the overall compound patterns in the target sample. With this method, the two workflows consisting of the differential analysis of a sample with a complex matrix, and a detailed analysis of the compounds of those results to reveal differences, can be conducted simultaneously, quickly and conveniently. 

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Lipid Mediator Profiling of Human Serum Using the Triple Quadrupole LC/MS/MS

Lipid Mediator Profiling of Human Serum Using the Triple Quadrupole LC/MS/MS

 A comprehensive and highly sensitive application for the analysis of lipid mediators and their metabolites using a triple quadrupole mass spectrometer LCMS-8060 is presented here.  Note that a single chromatographic analysis is capable of separating a wide range of species such as hydrophilic metabolites tetranor-PGs and hydrophobic arachidonic acid and both positive and negative ions are detected. Method sensitivity was compared between the LCMS-8060 and a conventional LCMS-8050 system.

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Separation of Lipids Using the Nexera UC SFC

Separation of Lipids Using the Nexera UC SFC

The mobile phases used in the two modes are completely different, and it is very troublesome to switch modes in an analysis. Here, we introduce separations by supercritical fluid chromatography (SFC) using various columns with different stationary phases.

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MS Imaging of Low Molecular Weight Metabolites Using a Sublimation/Recystallization Method with 9-Aminoacridine (9AA)

MS Imaging of Low Molecular Weight Metabolites Using a Sublimation/Recrystallization Method with 9-Aminoacridine (9AA)

This article introduces a sublimation/recrystallization method we developed for 9AA, which recrystallization was previously said to be difficult. Examples of MS imaging using this method are also introduced for low molecular weight metabolites (LMWMs) in a mouse liver.

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Rapid Measurement of Low-molecular Compounds Using a Benchtop MALDI-TOF Mass Spectrometer - Direct Detection of Antiseptic Components in Oral Care Products

Rapid Measurement of Low-molecular Compounds Using a Benchtop MALDI-TOF Mass Spectrometer - Direct Detection of Antiseptic Components in Oral Care Products

This article introduces examples of detecting antiseptic components from commercially available oral care products using a benchtop MALDI-TOF mass spectrometer.

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Characterization of a PEG Conjugated Medicine; Polymer Analysis Using the MALDI-8020 

Characterization of a PEG Conjugated Medicine; Polymer Analysis Using the MALDI-8020 

This application provides a complete solution for the characterization of vitamin E-TPGS polymer sample, which combines the user of MALDI-8020 and Polymerix polymer data analysis software.

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Comprehensive Detection and Structural elucidation of Synethic Cathinones Using GC-MS/MS

Comprehensive Detection and Structural elucidation of Synthetic Cathinones Using GC-MS/MS

This article introduces a sublimation/recrystallization method we developed for 9AA, which recrystallization was previously said to be difficult. Examples of MS imaging using this method are also introduced for low molecular weight metabolites (LMWMs) in a mouse liver.

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Profiling Trace Volatile Compounds in Blood by Gas Chromatograph Mass Spectrometry with Dynamic Headspace Extraction

Profiling Trace Volatile Compounds in Blood by GCMS with Dynamic Headspace Extraction

The use of DHS-GC-MS with the HS-20 trap enabled analysis of trace level blood components. Using a standard mixture of volatile components, results were compared with those obtained using the HS-SPME method. The use of DHS permits detection of a wide range of volatile components, including alcohols, with high sensitivity.   These results demonstrate that this system offers superior sensitivity to that obtained using SMPE in the measurement of volatile components.

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Analysis of Glycolysis Metabolites in Human Embroynic Stem Cells using GC-MS/MS

Analysis of Glycolysis Metabolites in Human Embryonic Stem Cells using GC-MS/MS

This Application Data Sheet presents the results of the analysis of glycolysis metabolites extracted from human embryonic stem cells using an MRM method file included in the Smart Metabolites Database. 

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Analysis of Minor Components in Water Using the IRSpirit

Analysis of Minor Components in Water Using the IRSpirit

This article describes a difference spectrum method and sample condensation technique using the compact IRSpirit, a stable and sensitive compact FTIR instrument.

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Pharmaceutical Excipient Identification Test Using IR Pilot

Pharmaceutical Excipient Identification Test Using IR Pilot

The identification of hypromellose acetate succinate was performed on the IRSpirit, using IR Pilot to guide the user through the required workflow. In this instance, an Identification Test with Diamond ATR on a powder sample was used to collect data, pick peaks and generate a report. IR Pilot provides a step-by-step interface that enables a non-expert immediate success with sample analysis.

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Comparison of Sensitivity for Sulfur Compound Species by Nexis SCD-2030: Equimolar Sensitivity Measurement

Comparison of Sensitivity for Sulfur Compound Species by Nexis SCD-2030: Equimolar Sensitivity Measurement

This article examined the equimolar sensitivity characteristic for multiple sulfur compounds, using a Shimadzu Nexis™ SCD-2030. In addition, a comparison experiment was conducted with another selective and highly sensitive detector for sulfur the Flame Photometric Detector (FPD(S)).

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Analysis of Ions in Drugs: Analysis of Organic Acid Counterions by Ion Exclusion Chromatography

Analysis of Ions in Drugs: Analysis of Organic Acid Counterions by Ion Exclusion Chromatography

In this application we describe an example of analysis that uses ion exclusion chromatography to increase separation selectivity for formic acid, acetic acid, fumaric acid, and maleic acid, which are organic acids frequently used for drug counterions.

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Polymorphism of Drugs

Polymorphism of Drugs

Polymorphism is the phenomenon of materials with the same chemical structure having different crystalline structures. Differential scanning calorimetry (DSC) is an effective technique for investigating polymorphism that requires no sample pretreatment and performs measurements quickly. DSC can be used to evaluate polymorphism based on different crystal shapes having different melting points and heat of fusions. In our example we use DSC to analyze polymorphs.

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Reaction Rate Analysis by Thermal Analysis

Reaction Rate Analysis by Thermal Analysis

The reaction time and activation energy of various types of reactions were obtained by reaction rate analyses. The progress of a reaction at desired points in time when a sample is held at a certain temperature can be determined by conducting an isothermal analysis, and the external energy necessary to induce the reaction can also be determined by obtaining the activation energy of that reaction. It is possible to study stable storage methods for samples under external environmental conditions such as light and temperature, and make predictions of the reaction rate of chemical reactions that occur over long periods of time.

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