Abstract: A method, spectral detection system and computer readable medium for acquiring spectral data for a sample containing at least two standard compounds of known retention indices; using the spectral data to select relevant retention time windows corresponding to the at least two standard compounds of known retention indices; building an initial retention index calibration model using the at least two standard compounds of known retention indices; and refining the initial retention index calibration model by one of adding additional or removing existing standard compounds of known retention indices from the calibration model. The calibration model is then used to predict the retention index of an unknown compound from its measured retention time. Both the predicted retention index and the spectral library search are utilized together to indicate the likelihood of a positive compound identification with higher confidence.

Abstract: A method, spectral detection system and computer readable medium for acquiring spectral data for a sample; detecting presence of compounds in a time window; performing a spectral library search using the spectral data from the time window; evaluating the hit list of compounds in each time window and selecting a subset of highly probable compounds; performing a regression analysis between the retention index and the measured retention time for the compounds in the subset; identifying and removing outliers from the subset with large retention index errors; repeating the regression analysis with the outliers removed; calculating the retention index values for all compounds from the entire sample run; comparing the calculated retention index value to that of a possible compound to be identified, and using a retention index match score as an additional metric or filter to additionally assess the likelihood of a possible hit.

Abstract: A method, spectral detection system and computer readable medium for acquiring spectral data for a sample; detecting presence of compounds in a time window; performing a spectral library search using the spectral data from the time window; evaluating the hit list of compounds in each time window and selecting a subset of highly probable compounds; performing a regression analysis between the retention index and the measured retention time for the compounds in the subset; identifying and removing outliers from the subset with large retention index errors; repeating the regression analysis with the outliers removed; calculating the retention index values for all compounds from the entire sample run; comparing the calculated retention index value to that of a possible compound to be identified, and using a retention index match score as an additional metric or filter to additionally assess the likelihood of a possible hit.

Abstract: A method, for use in a mass spectrometer or computer software, and computer readable medium, for acquiring mass spectral data; comprising acquiring mass spectral data for a sample; selecting a relevant retention time window for presence of possible compounds of interest; using positively identified analytes from a sample run to convert retention time into retention index; determining a retention index range for said relevant retention time window; using the acquired spectral data in said relevant retention time window to perform a spectral library search to identify possible compounds; selecting a subset of possible compounds based on at least one of their retention index values and spectral library search scores; performing a regression analysis, between the spectral data within the retention time window and the library spectrum of at least one of the subset of possible compounds; and reporting the regression coefficients as representative of the concentrations or chromatograms of said possible compounds.

Abstract: A method, mass spectrometer and computer readable medium for acquiring mass spectral data in raw profile; detecting presence of compounds and relevant time window; performing multivariate statistical analysis of raw profile data in a time window to determine compounds; obtaining separation time profiles for detected compounds containing respective time locations in a time window; and computing pure mass spectra for compounds based on separation time profiles or time locations. A method, mass spectrometer and computer readable medium for acquiring mass spectral data in raw profile of a known and unknown sample; combining mass spectral scans for a sample into a single mass spectrum across a separation time window; performing multivariate statistical analysis of the acquired mass spectral data and computing a distance measure between the known and unknown sample; and using the distance measure as an indication for an unknown sample belonging to a known sample or sample group.

Abstract: A method, mass spectrometer and computer readable medium for acquiring mass spectral data in raw profile; detecting presence of compounds and relevant time window; performing multivariate statistical analysis of raw profile data in a time window to determine compounds; obtaining separation time profiles for detected compounds containing respective time locations in a time window; and computing pure mass spectra for compounds based on separation time profiles or time locations. A method, mass spectrometer and computer readable medium for acquiring mass spectral data in raw profile of a known and unknown sample; combining mass spectral scans for a sample into a single mass spectrum across a separation time window; performing multivariate statistical analysis of the acquired mass spectral data and computing a distance measure between the known and unknown sample; and using the distance measure as an indication for an unknown sample belonging to a known sample or sample group.