The peak detection method of the present invention is a method of detecting peaks from data of a graph representing change in measured value relative to a measurement variable, comprising: a wavelet transform step (S2) in which wavelet transform is performed on the aforementioned data using a mother wavelet having a single maximum value to find an evaluation function having said mother wavelet's scale and translation as parameters; and a peak candidate information acquisition step (S3 through S5) in which locations of peak candidates in the aforementioned data are found based on the translation at which said evaluation function has its maximum value, and the width of said peak candidates is determined based on the scale corresponding to said peak candidates. Performing wavelet transform makes it possible to detect peak candidates regardless of the strength or weakness of peaks, etc., and to determine the width of peak candidates, which serves as an index for discriminating whether or not the peak candidate is a true peak.

Methods and systems for measuring, in a gas stream, an analyte concentration level from a gas chromatography elution peak outputted by a gas chromatography system are provided. The method includes receiving an analyte signal representative of the gas chromatography elution peak in the time domain, converting the analyte signal from the time-domain to the frequency domain, in the frequency domain, preprocessing the analyte signal to distinguish frequencies of the analyte signal, integrating the analyte signal after preprocessing to obtain a redressed analyte signal in the time domain, the redressed analyte signal having a substantially Gaussian shape, and processing the redressed analyte signal to obtain the analyte concentration level. The system includes a detector operable for generating the analyte signal and one or more processors configured for preprocessing and integrating the analyte signal to obtain the redressed analyte signal and processing the redressed analyte signal to obtain the analyte concentration level.

Techniques for real-time or substantially real-time peak detection are described. In one embodiment, for example, logic coupled to memory may be configured to receive data from at least one analytical instrument and perform processing or analysis on the received data. Moreover, the logic may be configured to determine, via one or more GPUs or CPUs (or both), one or more peaks based on the processing or the analysis of the received data and generate peak detection data based on the detected one or more peaks in real-time or substantially real-time. Other embodiments are described.

Wavelength spectrums of peaks detected on a chromatogram based on observation data to be processed are extracted to create a spectrum set {S.sub.n} in which the intensity values of the spectrums are normalized (S10, S11). One wavelength spectrum is selected from the set, and a vector of the wavelength spectrum at each point in time of measurement based on the observation data is projected so as to be perpendicular to the vector of the selected spectrum (S12 to S14). The vectors of the wavelength spectrums in the set {S.sub.n } are also similarly projected (S15). Consequently, the selected spectrum is erased from the set {S.sub.n}. The processes from S12 to S16 are repeated until the set {S.sub.n } does not include a spectrum, and the obtained signals are added (S17). The signal resulting from the addition is a signal indicating the waveform shape of an unknown baseline. A baseline spectrum is obtained by fitting the signal to a chromatogram at each wavelength obtained from the observation data, and a baseline signal at each wavelength is calculated from the baseline spectrum and the baseline chromatogram. As a result, a baseline can be automatically estimated without setting of a parameter and the like by a user.

A method to filter out pump pulses from data collected with a chromatography system is disclosed. Baseline data is collected as a pump delivers solvent to an analytical instrument, which may be the IP signal of a capillary bridge viscometer. A Fourier transform is applied to the data to generate the power spectrum of the baseline signal. Fundamental and harmonic frequencies are determined and a comb filter is constructed therefrom and applied to sample collected from all of the affected instruments. The comb filter may be correlated to the pump and flow rate and stored in data analysis software or database. Other systems using other pumps may also generate associated comb filters, and the resulting filters and the flow rates at which they were generated may be stored in a database accessible to the data analysis software.

Embodiments of the present disclosure are directed to methods and systems for assessing integrity of chromatography columns, systems, and processes. The methods and systems can comprise one or more of extracting a block and signal combination for analysis, performing a transition analysis, performing one or more statistical process controls, and/or implementing in-process controls based on the statistical process controls.

A method is provided for analyzing a sample and identifying species using chromatography and spectrometry. Possible candidate species to be used in a regression analysis are selected for consideration based on their retention indices in a chromatography column and peak locations in an infrared spectrum. By using such a selection process, the number of combinations of species to be used in the regression analysis can be significantly reduced. The species and respective concentrations in the sample are identified by using an iterative process with regression analysis and minimizing least squares errors between a sample spectrum and a computed spectrum associated with selected candidate species.

Embodiments of the present disclosure are directed to methods and systems for assessing integrity of chromatography columns, systems, and processes. The methods and systems can comprise one or more of extracting a block and signal combination for analysis, performing a transition analysis, performing one or more statistical process controls, and/or implementing in-process controls based on the statistical process controls.

Techniques and apparatus for an acquisition-stage peak width determination process are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to implement an acquisition-stage peak width determination process operative to access acquisition-stage analytical information comprising at least one sequence of data points, determine a peak data point associated based on the peak data point meeting a plurality of acquisition-stage conditions, and determine the acquisition-stage peak width associated with the peak data point. Other embodiments are described.

A mass spectrometry data processing apparatus includes a computation unit and a seeking unit. The computation unit calculates the mass difference m/z between the peaks of two molecules selected from mass spectrum data or obtains the mass difference m/z. The seeking unit estimates a combination of atoms between the peaks of the two molecules in a range of the mass difference m/z. The seeking unit seeks the combination of atoms having a mass difference, which matches the mass difference m/z, between a set of atoms desorbed from a first molecule of the two molecules and a set of atoms added to the first molecule.