A fingerprint spectrum construction method for a new compound aloe capsule and a fingerprint spectrum includes: (1) taking powder of a new compound aloe capsule, carrying out reflux extraction, adding methanol, carrying out ultrasonic treatment, filtering, and taking a subsequent filtrate as a test solution; dissolving barbaloin, aloe-emodin, indirubin, tryptanthrin, aloesin, and ?-sitosterol in methanol to obtain reference solutions; (2) injecting the test solution and the reference solutions into a high performance liquid chromatograph for gradient elution to obtain a chromatogram of the new compound aloe capsule and chromatograms of the reference solutions, respectively; and (3) labeling chemical components of peaks on the chromatogram of the new compound aloe capsule according to the chromatogram of the new compound aloe capsule and the chromatograms of the reference solutions to obtain a fingerprint spectrum of the new compound aloe capsule.

Disclosed is a method for identifying grape seed extract authenticity using the HPLC fingerprint spectrum, and in particular, a method for identifying the adulteration of a pine bark extract or a peanut skin extract in a grape seed extract. The method comprises the following steps: 1) establishing the HPLC fingerprint spectrums of the grape seed extract, the pine bark extract and the peanut skin extract, respectively; 2) determining a characteristic peak of pine bark extract and a characteristic peak of peanut skin extract; 3) subjecting the grape seed extract sample to be tested to liquid chromatography detection, identifying the adulteration of the pine bark extract or the peanut skin extract in the sample to be tested according to whether the chromatogram contains the characteristic peaks of the pine bark extract and/or the peanut skin extract, wherein the addition of more than 3% of adulterants can be accurately identified. The method has good stability and reproducibility, high efficiency, obvious identification characteristics, provides a theoretical basis for the identification of the plant sources of grape seed extracts, and is conducive to promoting the healthy development of the plant extract industry.

Parts are exposed to liquid chromatography to generate a corresponding chromatogram, wherein the chromatogram is compared to a chromatogram of a genuine part to determine if the tested part is suspect counterfeit. Depending on the selected predetermined target analytes, the generated chromatogram can be used to assess an associated manufacturing process as conforming or non-conforming.

A method, mass spectrometer and computer readable medium for acquiring mass spectral data; comprising acquiring mass spectral data for a sample in a profile mode; computing spectral loadings from the acquired mass spectral data; operating with the spectral loadings and a mass spectral library spectrum in profile mode to calculate a search score for a library compound; and reporting search scores indicating the likelihood of library compounds being present in the sample. A regression analysis is performed to estimate the relative concentrations of possible compounds. The method can be implemented in the form of a server located amongst networks, such as the worldwide web, computers, various devices, and MS instruments. Users of the method, while waiting for results, are exposed to advertising. The advertising is selected to be relevant to the compounds being analyzed. Users of the method are provided with a subscription to updates in the library.

Disclosed herein are methods and compositions for processing biofluid samples. Some such methods may include obtaining a biofluid sample from a subject having a disease state such as lung cancer. The biofluid sample may be contacted with a nanoparticles to adsorb proteins. The proteins may then be ionized or contacted with a detection reagent. Also disclosed herein are compositions comprising proteins coupled to a nanoparticle upon contact of the nanoparticle with a biofluid sample from a subject having a disease.

A system includes a gas chromatograph configured to determine experimental chromatographic data including retention times associated with samples. The system also includes a mass spectrometer configured to determine experimental mass spectral data associated with samples. The mass spectrometer can include a quadrupole field ion trap that uses a non-classical detection technique. The system determines a retention index for an unknown sample based upon retention times for a calibration sample and the unknown sample, and identifies reference mass spectral data using the retention index. The reference mass spectral data can include spectra measured using a classical detection technique. The system can compare the experimental mass spectral data to the reference mass spectral data using one or more comparison metrics, such as a percent fragment match and/or a variance match. A score can be determined to identify the unknown sample using one or more of the metrics.

Disclosed herein are methods and compositions for processing biofluid samples. Some such methods may include obtaining a biofluid sample from a subject having a disease state such as lung cancer. The biofluid sample may be contacted with a nanoparticles to adsorb proteins. The proteins may then be ionized or contacted with a detection reagent. Also disclosed herein are compositions comprising proteins coupled to a nanoparticle upon contact of the nanoparticle with a biofluid sample from a subject having a disease.

Methods and systems for spectral comparison and quality assessment are disclosed. In one example, a method for assessing quality of a mass spectrum (MS) of a sample is provided. The method comprises: predefining one or more features or attributes indicative of the sample quality with reference to a target compound; and calculating a quality score for the MS with respect to the selected features or attributes.

An analysis system includes a separation system that provides compounds to a sample cell of a spectrometric system. The system analyzes spectral information from the spectrometric system by optimizing retention windows for the compounds and identifies quantities of the compounds by comparing spectral information within and outside the respective retention windows.

An embodiment of the present invention provides a method of creating a classifier indicative of a presence of a medical condition in a subject, comprising receiving chromatogram data indicative of a profile of volatile organic compounds in a sample from each of a first plurality of subjects having the medical condition and a second plurality of subjects without the medical condition, selecting one of the chromatogram data as reference chromatogram data, aligning the remaining chromatogram data in relation to the reference chromatogram data, extracting one or more features from the chromatogram data using a Mexican hat wavelet transform of one or more scales, selecting one or more features of the chromatogram data indicative of the medical condition, and constructing a classifier for determining a boundary between chromatogram data indicative of the medical condition and chromatogram data indicative of an absence of the medical condition.