Provided is a method to initiate and analyze chemical derivatives formed from pyrotechnic smoke reactions. Milligram quantities of a lab-scale pyrotechnic smoke composition are reacted by encapsulation with a metal probe that is rapidly heated, which then sublimes the organic dye, allowing for the testing of all of the gas-phase products for identification by pyrolysis-gas chromatography-mass spectrometry. The thermally decomposed ingredients and new side product derivatives are identified at lower relative abundances compared to the intact organic dye. Any remaining residues within the thermal probe are optionally reconstituted into solution for further analysis by liquid chromatography-mass spectrometry if desired. The results are processed via a machine learning quantitative structure-activity relationship model that provides data related to health and environmental hazards.

The present disclosure discusses a method of separating a sample (e.g., pharmaceutical drug, genotoxic impurity, biomarker, and/or biological metabolite) including coating a metallic flow path of a chromatographic system; injecting the sample into the chromatographic system; flowing the sample through the chromatographic system; separating the sample; and analyzing the separated sample using mass spectroscopy. In some examples, the coating applied to the surfaces defining the flow path is non-binding with respect to the sample—and the separated sample. Consequently, the sample does not bind to the low-binding surface of the coating of the flow path. The applied coating can increase the chromatographic peak area for the sample of the chromatographic system.

Methods and systems are provided to improve consistency and robustness in chromatography, for example, in operations of multi-column chromatography systems.

The present disclosure relates to methods of modifying complex extracts such that components or mixtures of components are selectively removed or added, thus providing a complex mixture that does not naturally occur with a refined or a tuned therapeutic or nutraceutical effect. In various aspects, the complex extract can be an extract obtained from one or more plants, e.g., an extract obtained from green tea leaves. The present disclosure pertains to compositions obtained by the disclosed methods, nutraceutical compositions comprising same, pharmaceutical compositions comprising same, and methods of treating various conditions, including physiological dysfunctions associated with elevated reactive oxygen species and/or inflammatory molecule, e.g., TNFα, expression using same. This abstract is intended as a scanning tool for purposes of searching in the particular art and is not intended to be limiting of the present disclosure.

Examples are directed toward collecting, by a LC-MS device, a full scan of ion chromatograms of a sample. The LC-MS device determines observed ions contained in the full scan, based on mass-to-charge ratios (m/z), and determines, for a formation curve of an observed ion, a formation point at which fifty percent of the observed ion has formed. The LC-MS device determines a fragmentation curve of a precursor ion, based on a fragmentation point of the fragmentation curve equivalent to the formation point at which fifty percent of the precursor ion has fragmented, and identifies the precursor ion by referencing the LC-MS library to confirm that the observed ion is a product of the fragmentation of the precursor ion. The LC-MS device indicates a goodness of fit between the fragmentation curve, as observed, and a model fragmentation curve, as stored in the LC-MS library.

The present invention provides a method for estimating the molecular complexity of a sample, for example to determine whether biotic or synthetic components are present in the sample. The method comprises the steps of (a) performing one of MS/MS, NMR or IR on a sample; (b) determining the unique peaks in the resulting spectrum; and (c) calculating the molecular assembly index of the sample based on the number of unique peaks in the spectrum.

A peak tracking device includes a chromatogram acquirer that acquires chromatograms based on measurement data obtained by providing an analysis device with analysis condition data, and a peak associator that associates each peak included in each chromatogram with one another. The peak associator includes a peak spectrum extractor that extracts peak spectral data being a spectrum derived from a peak from measurement spectral data acquired from each measurement data, an orthogonal spectrum extractors that extracts, from the measurement spectral data, spectral data orthogonal to a dominant component among components of the peak spectral data, and a similarity determiner that associates each peak with one another based on similarity of the spectral data extracted from the orthogonal spectrum extractor.

A peak area display device includes an acquirer, a peak area calculator and a display device. The acquirer acquires measurement data measured by a chromatograph. A peak area calculator fits a model function to a chromatogram by performing optimization calculation to maximize or minimize a peak area while keeping a value to be taken by a loss function representing a residual between the chromatogram obtained from the measurement data MD and the model function in a predetermined range. The peak area calculator obtains a maximum value or a minimum value of the peak area. A display device (display) displays the maximum value or the minimum value of the peak area obtained by the peak area calculator, or information obtained by a process of the maximum value or the minimum value of the peak area.

A data processing method for creating simulation data of a three-dimensional chromatogram for a sample containing a plurality of components. The data processing method includes a data preparing step of preparing chromatogram data and spectrum data of each of a plurality of the components, a parameter determining step of determining a parameter including a ratio of concentration of a plurality of the components in the sample to each other and separation degree of peaks of a plurality of the components on a chromatogram from each other, a data adjusting step of adjusting a peak area and a peak position of chromatogram data of each of a plurality of the components based on the parameter determined in the parameter determining step, and a matrix product step of calculating matrix product of a spectrum data group including spectrum data of each of a plurality of the components and a chromatogram data group including chromatogram data of each of a plurality of the components adjusted in the data adjusting step, and creating simulation data of a three-dimensional chromatogram for the sample based on a result of the calculation.

An analytical data analysis system (2) is a system that identifies composition substances contained in the sample to be analyzed and non-composition substances that are not the composition substance contained in the sample to be analyzed by comparing a standard chromatogram and an analysis target chromatogram. The analytical data analysis system (2) includes a non-composition substance information holding part (12) holding identification information and information on a peak expression position on a chromatogram of substances that may exist as the non-composition substance, a chromatogram synthesis part (16) configured to synthesize the information held in the non-composition substance information holding part with the standard chromatogram in order to describe identification information and the peak expression position of the substances that may exist as the non-composition substance on the standard chromatogram in which the composition substances of the standard sample are described, and a chromatogram display part (18) configured to display the analysis target chromatogram together with the standard chromatogram synthesized by the chromatogram synthesis part (16) on the display device (6).