Environmental Contaminant Mass Spectral Libraries
The mass spectral libraries below currently focus on electron impact (EI) spectra of anthropogenic environmental contaminants and halogenated natural products. The libraries document and organize the evidence for compound identifications, and may also contain interesting but unidentified mass spectra. Each library is provided as a PDF report containing the annotated spectra, a single text file containing all spectra in NIST MSP text format, and an R package. The PDF report allows the spectra to be viewed without specialized software. The MSP file can be used to import spectra into other software. The R package stores the mass spectra and associated metadata, and generates the PDF report and text file.
Unknown Spectra in Marine Mammal Blubber: Gulf of California, Mexico
The original PDF version of this library appears as supporting information for the manuscript referenced below.
| Report: | SpecLibBaja2022.pdf |
| Repository: | SpecLibMarineUnknown2022 |
| Reference: | "Assessing Marine Endocrine Disrupting Chemicals in the Critically Endangered California Condor: Implications for Reintroduction to Coastal Environments" (submitted). |
| Authors: | Margaret E. Stack, Jennifer M. Cossaboon, Christopher W. Tubbs, L. Ignacio Vilchis, Rachel G. Felton, Jade L. Johnson, Kerri Danil, Gisela Heckel, Eunha Hoh, and Nathan G. Dodder |
| Samples: | Mass spectra of unknown compounds detected in marine mammals from the Gulf of California, Mexico, collected in 2017-2019. |
| Instrument: | GCxGC-TOF in EI mode. |
Unknown Spectra in Marine Mammal Blubber: Southern California, United States
The original PDF version of this library appears as supporting information for the manuscript referenced below.
| Report: | SpecLibMarineUnknown2018.pdf |
| Repository: | SpecLibMarineUnknown2018 |
| Reference: | "Apex marine predators and ocean health: proactive screening of halogenated organic contaminants reveals ecosystem indicator species" Chemosphere, 2019, 221, 656-664. [Link] |
| Authors: | Jennifer M. Cossaboon, Eunha Hoh, Susan J. Chivers, David W. Weller, Kerri Danil, Keith A. Maruya, and Nathan G. Dodder |
| Samples: | Blubber of cetaceans (long-beaked common dolphin, short-beaked common dolphin, and Risso's dolphin) and pinnipeds (California sea lion and Pacific harbor seal) from fisheries bycatch or stranding incidents off the coast of California from 1990 to 2014. |
| Instrument: | GCxGC-TOF in EI mode. |
Bottlenose Dolphin Blubber: Rio de Janeiro Coast, Brazil
The original PDF version of this library appears as supporting information for the manuscript referenced below.
| Report: | SpecLibDolphin2016.pdf |
| NIST MSP: | SpecLibDolphin2016.zip |
| R Package: | SpecLibDolphin2016 Source Package |
| Reference: | "Non-targeted screening of halogenated organic compounds in bottlenose dolphins (Tursiops truncatus) from Rio de Janeiro, Brazil" Environmental Science and Technology, 2017, 51, 1176-1185. [Link] |
| Authors: | Mariana B. Alonso, Keith A. Maruya, Nathan G. Dodder, Jose Lailson Brito Jr., Alexandre Azevedo, Elitieri Santos-Neto, Joao Paulo M. Torres, Olaf Malm, Eunha Hoh |
| Samples: | Blubber from common bottlenose dolphins (Tursiops truncatus) fatally stranded on the Rio de Janeiro coast from 2004 to 2011. |
| Instrument: | GCxGC-TOF in EI mode. |
DDT-Related Technical Mixture Library
The original PDF version of this library appears as supporting information for the manuscript referenced below. This project has two libraries, one for components of the DDT Technical Mixture, and the other for components of the Kelthane-Dicofol Technical Mixture. The PDF reports and MSP files are generated from a single R package.
| Report: |
SpecLibDDT2015.pdf SpecLibKelthane2015.pdf |
| NIST MSP: |
SpecLibDDT2015.zip SpecLibKelthane2015.zip |
| R Package: | SpecLibDDT2015 Source Package |
| Reference: | "Newly Identified DDT-Related Compounds Accumulating in Southern California Bottlenose Dolphins" Environmental Science and Technology, 2016, 50, 12129-12137. [Link] |
| Authors: | Susan A. Mackintosh, Nathan G. Dodder, Nellie J. Shaul, Lihini I. Aluwihare, Keith A. Maruya,Susan J. Chivers, Kerri Danil, David W. Weller, Eunha Hoh |
| Samples: | DDT and Kelthane-Dicofol Technical Mixtures. |
| Instrument: | GCxGC-TOF in EI mode. |
Bottlenose Dolphin Blubber: Southern California, United States
The original PDF version of this library appears as supporting information for the manuscript referenced below.
| Report: | SpecLibDolphin2014.pdf |
| NIST MSP: | SpecLibDolphin2014.zip |
| R Package: | SpecLibDolphin2014 Source Package |
| Reference: | "Nontargeted biomonitoring of halogenated organic compounds in two ecotypes of bottlenose dolphins (Tursiops truncatus) from the Southern California Bight" Environmental Science and Technology, 2015, 49, 1328-1338. [Link] |
| Authors: | Nellie J. Shaul, Nathan G. Dodder, Lihini I. Aluwihare, Susan A. Mackintosh, Keith A. Maruya, Susan J. Chivers, Kerri Danil, David W. Weller, Eunha Hoh |
| Samples: | Blubber from two ecotypes of common bottlenose dolphins (Tursiops truncatus) fatally stranded in the Southern California Bight from 1995 to 2010. |
| Instrument: | GCxGC-TOF in EI mode. |
Black Skimmer Bird Eggs: San Diego Bay, California, United States
The original PDF version of this library appears as supporting information for the manuscript referenced below.
| Report: | SpecLibBlackSkimmerEgg2014.pdf |
| NIST MSP: | SpecLibBlackSkimmerEgg2014.zip |
| R Package: | SpecLibBlackSkimmerEgg2014 Source Package |
| Reference: | "Identifying Bioaccumulative Halogenated Organic Compounds Using a Nontargeted Analytical Approach: Seabirds as Sentinels" PLoS One, 10, e0127205. [Link] |
| Authors: | Christopher Millow, Susan A. Mackintosh, Rebecca L. Lewison, Nathan G. Dodder, and Eunha Hoh |
| Samples: | Contents of black skimmer (Rynchops niger) eggs collected in 2011 from San Diego Bay, California. |
| Instrument: | GCxGC-TOF in EI mode. |
Common Dolphin Blubber: Massachusetts, United States
The original PDF version of this library appears as supporting information for the manuscript referenced below. Note the PDF version here has different page numbers.
| Report: | SpecLibDolphin2011.pdf |
| NIST MSP: | SpecLibDolphin2011.zip |
| R Package: | SpecLibDolphin2011 Source Package |
| Reference: | "Nontargeted Comprehensive Two-Dimensional Gas Chromatography/Time-of-Flight Mass Spectrometry Method and Software for Inventorying Persistent and Bioaccumulative Contaminants in Marine Environments" Environmental Science and Technology, 2012, 46, 8001-8008. [Link] |
| Authors: | Eunha Hoh, Nathan G. Dodder, Steven J. Lehotay, Kristin C. Pangallo, Christopher M. Reddy, and Keith A. Maruya |
| Sample: | Blubber from a common dolphin (Delphinus delphis) fatally stranded January 2006 in Orleans, Massachusetts. |
| Instrument: | GCxGC-TOF in EI mode. |
Sea Lion Blubber (Example Library): Southern California, United States
This library was originally provided as proof-of-concept.
| Report: | SpecLibExample.pdf |
| NIST MSP: | SpecLibExample.zip |
| R Package: | SpecLibExample Source Package |
| Authors: | Eunha Hoh and Nathan Dodder |
| Sample: | Blubber from a male sea lion (Zalophus californianus) fatally stranded in the year 2000 in southern California. |
| Instrument: | GCxGC-TOF in EI mode. A description of the analytical method is in the package help. |