Cerno Bioscience LLC

Stacey Simonoff

Yongdong Wang

Don Kuehl

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.

Direct and automatic chromatography-mass spectral analysis

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.

Growing community of inventors

Portsmouth, NH, United States of America

Stacey Simonoff