SPECIATE Version 5.1 Database Development Documentation Addendum

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Addendum
SPEC!ATE Version 5.1
Database Development Documentation
June 2020	EPA/600/R-20/189
EPA SPECIATE Workgroup
US Environmental Protection Agency
Abt Associates
EPA Contract No. EP-BPA-17H-0012
The views expressed in this document are those of the authors and do not
necessarily represent the views or policies of the U.S. EPA. This document has
gone through review process within the Agency and is cleared for publication.
Mention of trade names or commercial products does not constitute
endorsement or recommendation for use.

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EXECUTIVE SUMMARY
Executive Summary
EPA is releasing an updated version of the SPECIATE database, SPECIATE 5.1, about a year after the
release of SPECIATE 5.0. In lieu of full documentation, this document provides highlights of the
revisions to SPECIATE 5.0. Full documentation of the SPECIATE program can be found in the
SPECIATE documentation section of EPA's air emissions modeling website.
SPECIATE is the U.S. Environmental Protection Agency's (EPA) repository of speciation profiles of air
pollution sources that provide the species makeup or composition of organic gas, particulate matter (PM)
and other pollutants emitted from these sources. Some of the many uses of these source profiles include:
(1) creating speciated emissions inventories for regional haze, PM, greenhouse gas (GHG), and
photochemical air quality modeling; (2) adding PM species in the EPA's National Emissions Inventory
(NEI); (3) developing black carbon assessments and particulate carbonaceous inventories; (4) estimating
air toxic pollutant emissions from PM and organic gas primary emissions; (5) providing input to chemical
mass balance (CMB) receptor models; and, (6) verifying profiles derived from ambient measurements by
multivariate receptor models (e.g., factor analysis and positive matrix factorization).
EPA routinely uses SPECIATE data for development of air quality modeling platforms and for the NEI.
For the NEI, SPECIATE data are used to estimate black carbon (elemental carbon) emissions as well as
organic carbon, sulfate, and nitrate species of fine PM and to estimate hazardous air pollutants (HAPs) for
some source categories.
SPECIATE 3.2, released in 2002, was the first electronic version, a Microsoft Access® database.
Periodically, EPA releases an updated version of SPECIATE that adds data to previous versions of the
Microsoft Access®) database. EPA also provides the data in a browser tool to allow users to browse and
download profile information without the need to use Microsoft Access®). EPA is now releasing
SPECIATE 5.1, both in Microsoft Access® format and in the SPECIATE browser.
The figure below shows the number of profiles in various releases of SPECIATE.
7,000
6,000
5,000
4)
6,654 6'746
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4,000
« 3,000
E
3
z 2,000
1,000
SPECIATE 3.2 SPECIATE 4.0 SPECIATE 4.1 SPECIATE 4.2 SPECIATE 4.3 SPECIATE 4.4 SPECIATE 4.5 SPECIATE 5.0 SPECIATE 5.1
2002 2006 2007 2008 2011 2014 2016 2019 2020
Version
¦ GAS 1PM BOTHER GAS
June 2020
Addendum- SPECIATE 5.1

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EXECUTIVE SUMMARY
The development and update of SPECIATE is accomplished by a multi-office EPA Speciate Workgroup
(SWG) comprised of staff from the Office of Research and Development (ORD) and Office of Air and
Radiation (OAR).
The SWG members search for published data in reports and publications, select the data, quality assure
the data and profiles, and coordinate improvements to the database structure and metadata fields. As
newer SPECIATE versions are developed, improvements are made to the process as well as the data.
Processes that have been improved in SPECIATE include the method by which the SWG evaluates
profiles for inclusion, a systematic approach to identify profile needs, updates to reference information,
and improved documentation.
The EPA generated SPECIATE 5.1 by appending 16 organic gas profiles, 18 PM profiles and 58 other
(mercury) profiles to the SPECIATE 5.0 database. In total, the SPECIATE 5.1 database includes 6,746
profiles. The organic gas profiles added include region-specific oil and gas profiles and new composites
from existing SPECIATE profiles. The PM profiles include new fire profiles developed by EPA's
biomass burning testing program and a sugar cane combustion profile from the literature. The mercury
profiles include data for new source categories such as geothermal electricity generation and improved
documentation for existing categories.
The EPA made structural improvements to the SPECIATE 5.0 database to improve the approach for
storing multiple references. The EPA expanded the metadata fields to include additional information on
profile quality and for continued support of the volatility basis set approach for air quality models. An
additional vapor pressure field was added as well as a species identifier from EPA's Distributed
Structure-Searchable Toxicity (DSSTox) Database.
The SPECIATE BROWSER has been updated to accommodate the new structure and data. A new
simplified profile table has been added that provides the key fields for describing the profile, species, and
providing the profile information most critical to users (weigh percent information). In addition, a "how
to" guide has been posted to assist users with data searches.
Adding profiles to SPECIATE requires many layers of review including processes to prioritize and
evaluate the data. For SPECIATE 5.1 we followed the quality assessment scoring system (resulting in a
quality score or QSCORE) developed during SPECIATE 5.0 to evaluate profiles using criteria that cuts
across many aspects of profile development and potential use such as measurement techniques,
completeness, and source category needs. We added a descriptor field that maps the quality score to a
quality category (e.g., excellent, good, fair).
In summary, the maintenance of SPECIATE requires continuous assessment. EPA SWG members have
established a process to identify and prioritize need, find sound research sources which address that need,
critically review those sources, and finally add that data to SPECIATE. This rigorous attention to
maintaining quality and relevance has established SPECIATE as a uniquely positioned source of
information for air quality analysts, modelers, researchers, specialists, as well as interested public officials
and individuals.
This addendum discusses the profiles added and database changes to SPECIATE 5.1. Chapter 1 provides
these changes; and Chapter 2 provides a description of the database tables and field names.
June 2020
Addendum- SPECIATE 5.1
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CONTENTS
SPECIATE Workgroup Members
EPA's SPECIATE program is made possible by the following organizations that fund and/or provide
employee resources:
•	EPA Center for Environmental Measurement and Modeling (CEMM)
•	EPA Office of Air Quality Planning and Standards (OAQPS)
•	EPA Office of Transportation and Air Quality (OTAQ)
The primary contact for the project is Dr. Marc Menetrez, the EPA Task Order Contract Officer
Representative (TOCOR) for this project; the Alternate TOCOR is Dr. Madeleine Strum. The SWG is
coordinated by Dr. Menetrez and staffed by air quality professionals from the EPA's Office of Research
and Development (ORD) and the Office of Air and Radiation (OAR). As of May 2020, the workgroup
members include:
SPECIATE WORKGROUP MEMBERSHIP, May 2020
NAME
EPA OFFICE
EPA DIVISION
EXPERTISE/SPECIALIZATION
Souad Benromdhane
OAR/OAQPS
HEID
Health Benefits of Air Quality Management
Julia Black
OAR/OAQPS
AQAD
Data analysis and visualization
Casey Bray
OAR/OAQPS
SPPD
Emission factors and Speciation
Art Diem
OAR/OAQPS
AQAD
Air toxics and Speciation
Justine Geidosch
OAR/OTAQ
ASD
Mobile Source Emissions
Ingrid George
ORD/CEMM
AMCD
Emission Source Testing and Black Carbon
Michael Hays
ORD/CEMM
AMCD
Emission Source Testing
Brooke Hemming
ORD/CPHEA
HEEAD
Atmospheric Chemistry, Wildfire Emissions
Chemistry, Climate Change/Air Quality
Amara Holder
ORD/CEMM
AMCD
Emission Source Testing and Black Carbon
Marc Menetrez, co-lead
ORD/CEMM
AESMD
Emission Source Speciation
Ben Murphy
ORD/CEMM
AESMD
Secondary Organic Aerosol Modeling
Libby Nessley
ORD/CEMM
EPD
QA Manager
George Pouliot
ORD/CEMM
AESMD
Emissions Modeling (Inventories and Platforms)
Havala Pye
ORD/CEMM
AESMD
VOC Chemistry Modeling
Venkatesh Rao
OAR/OAQPS
AQAD
Biomass Burning, Black Carbon Inventory and
Agricultural sources; SPECIATE literature
searches
Heather Simon
OAR/OAQPS
AQAD
Air Quality Modeling
Madeleine Strum, co-
lead
OAR/OAQPS
AQAD
National Emissions Inventory and Emissions
Modeling
Tiffany Yelverton
ORD/CEMM
AMCD
Air Pollution Control, Combustion, and Black
Carbon
June 2020
Addendum- SPECIATE 5.1
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CONTENTS
CONTENTS
Executive Summary	i
SPECIATE Workgroup Members	iii
Acronyms and Abbreviations	v
CHAPTER I. SPECIATE 5.1 - Changes from SPECIATE 5.0	7
A.	Profile updates	7
B.	Database updates	10
C.	QSCORE updates	12
D.	Browser updates	12
Chapter II. SPECIATE 5.1 Database - Tables, Queries and Fields	13
A.	Key Tables	14
B.	Concatenated Tables	15
C.	Other Tables	16
D.	Queries	16
E.	Macros	17
F.	Data Dictionary - Field names and Descriptions	17
CHAPTER III. Future Considerations for the Next Version	23
References 24
APPENDIX A. Profile Quality Criteria Evaluation	A-1
APPENDIX B. Protocol for Developing AE6-ready PIVh.sSpeciation Profiles for
Inclusion in SPECIATE	B-1
LIST OF TABLES
Table 1. Gas Profiles Added to SPECIATE 5.1	8
Table 2. PM Profiles Added to SPECIATE 5.1	8
Table 3. Mercury Profiles added to SPECIATE 5.1	9
Table 4. Key Tables in the SPECIATE 5.1 Database	15
Table 5. Concatenated Tables in the SPECIATE 5.1 Database	15
Table 6. Other Tables in the SPECIATE 5.1 Database	16
Table 7. Queries in the SPECIATE 5.1 Database	17
Table 8. Descriptive Data Dictionary	18
Table 9. Additional Fields Used in the VIEW Queries and Browser	21
Table B-1: PM Model Species: AE6	B-2
Table B-2: Assumed Oxide Forms of Each Metal and Resulting Mean Oxygen-to-Metal
Ratio Used in Equation 1	B-7
LIST OF FIGURES
Figure 1. SPECIATE 5.1 Data Diagram	14
Figure B-1. Regression of Ion and Atom Forms for Profiles which Contain Data for Both	B-4
June 2020	Addendum-SPECIATE 5.1	iv

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ACRONYMS AND ABBREVIATIONS
Acronyms and Abbreviations
AESMD	Atmospheric and Environmental Systems Modeling Division, EPA/ORD
AMCD	Air Methods and Characterization Division, EPA/ORD
AQAD	Air Quality Assessment Division, EPA/OAR
ASD	Assessment and Standards Division, EPA/ORD
CARB	California Air Resources Board
CAS	Chemical Abstracts Service
CEMM	Center for Environmental Measurement and Modeling, EPA/ORD
CMAQ	Community Multi-scale Air Quality Modeling System
CPHEA	Center for Public Health and Environmental Assessment, EPA/ORD
CMB	chemical mass balance
CMV	commercial marine vessels
DRI	Desert Research Institute
EC	elemental carbon
EF	emission factor
EPA	Environmental Protection Agency
EPD	Ecosystem Processes Division, EPA/ORD
EPI	estimation program interface
ESP-CS	Electrostatic precipitator, cold-side (ESP is installed downstream of the air preheater)
ESP-HS	Electrostatic precipitator, hot-side
ES&T	Environmental Science and Technology
FF Baghouse fabric filter baghouse
FGD	flue gas desulfurization
FID	flame ionization detector
GC-MS	gas chromatography-mass spectroscopy
GHG	greenhouse gas
HAPs	hazardous air pollutants
HDDV	heavy-duty diesel vehicle
HEEAD	Health and Environmental Effects Assessment Division, EPA/ORD
HEID	Health and Environmental Impacts Division, EPA/OAR
ID	identification
kg	kilogram
km	kilometer
LDDV	light-duty diesel vehicle
LVOC	low volatility organic compound
LVP	low vapor pressure
mg	milligram
MO	metal-bound oxygen
MTBE	methyl t-butyl ether
MW	molecular weight
NEI	National Emissions Inventory
NMHC	non-methane hydrocarbons
NMOG	non-methane organic gas
OAQPS	Office of Air Quality Planning and Standards, EPA/OAR
OAR	Office of Air and Radiation, EPA
OC	organic carbon
OM	organic matter
OPERA	OPEn structure-activity/property Relationship App
ORD	Office of Research and Development, EPA
OTAQ	Office of Transportation and Air Quality, EPA
June 2020
Addendum- SPECIATE 5.1
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PADEP
QA
QSCORE
ROG
PAHs
PAMS
PC boiler
PM
PMio
PM2.5
PNCOM
POC
POA
RFC
RTP
SAROAD
SCR
SDA
SNCR
SMOKE
SOA
SRS
SVOC
SWG
THC
TOCOR
TOG
UTDEQ
VBS
VOC
WRAP
XRF
ACRONYMS AND ABBREVIATIONS
Pennsylvania Department of Environmental Protection
quality assurance
profile quality score
reactive organic gas
polycyclic aromatic hydrocarbons
photochemical assessment monitoring station
pulverized coal boiler
particulate matter
particulate matter with an aerodynamic diameter <10 micrometers
particulate matter with an aerodynamic diameter < 2.5 micrometers
particulate non-carbon organic matter
primary organic compounds
primary organic aerosols
reformulated gasoline
Research Triangle Park
Storage and Retrieval of Aerometric Data
Selective catalytic reduction
dry lime/spray dryer adsorber followed by a baghouse.
selective noncatalytic reduction
Sparse Matrix Operator Kernel Emissions (EPA emissions modeling tool)
secondary organic aerosol
Substance Registry System
semi-volatile organic compounds
SPECIATE work group
total hydrocarbon
Task Order Contract Officer Representative
total organic gases
Utah Department of Environmental Quality
volatility basis set
volatile organic compounds
Western Regional Air Partnership
x-ray diffraction
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Addendum- SPECIATE 5.1
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CHAPTER I
CHAPTER I. SPECIATE 5.1 - Changes from SPECIATE 5.0
The purpose of this addendum is to document changes made to the database since SPECIATE 5.0 and
describe the tables, queries, and data fields in the database.
SPECIATE 5.1 reflects three main changes from SPECIATE 5.0: 1) the addition of profiles, 2) changes to
the database structure and field name changes, additions, and meta data additions and 3) updates to the
browser. There were also minor changes to the QSCORE that are documented here.
A. Profile updates
Profiles were added for each of the 3 broad profile types: 1) Gas, 2) particulate matter (PM) and 3)
OTHER.
The majority of the 16 gas profiles added to SPECIATE 5.1 are for the oil and gas sector. Three separate
sources, the Western Regional Air Partnership (WRAP), the Pennsylvania Department of Environmental
Protection (PADEP) and the Utah Department of Environmental Quality (UTDEQ) supported the
development of region-specific composition of produced gas or flash gas. All of them are for total organic
gases (TOG) and rely on the sum of species.
The WRAP efforts resulted in five composite profiles, four covering the Williston Basin in Montana and
North Dakota, and one covering the Central Montana uplift. The four from the Williston basin are:
produced gas composition from oil wells in the Williston Basin in Montana, produced gas composition
from oil wells in the Williston Basin in North Dakota, flash gas composition from tanks at oil wells in the
Williston Basin in Montana and flash gas composition from tanks at oil wells in the Williston Basin in
North Dakota. The one from Central Montana uplift is produced gas composition from gas wells. These
profiles are documented in a memorandum from John Grant and Amnon Bar-Ilon, of Ramboll (Ramboll,
2019).
The PADEP provided composition data on natural gas from gas wells collected for compliance with
unconventional wells under state regulations. The vast array of data included data from different methods
and different levels of documentation and speciation. Some of these data provided full gas speciation and
we attempted to identify and use data we believed to be most useful and complete for developing county-
specific composites. Due to time and resource constraints, we limited the data to three counties. In future
SPECIATE versions, we may include additional counties. The three county composite gas profiles are for
Butler, Greene and Washington counties.
The UTDEQ provided raw gas and flash gas TOG speciation profiles for the Uinta Basin resulting from
Uinta Basin Composition study (Tran et. al., 2019). These data were provided to the SWG using the
guidelines for data developers. Data from individual samples were provided, as well as six composites
which were generated from the individual samples with a new statistical technique, isometric log-ratio
transformation. The six composite profiles were added to SPECIATE 5.1. Four describe the composition
of: i) flashed gas from oil wells, ii) flashed gas from gas wells, iii) raw gas from oil wells, and iv) raw gas
from gas wells in the Uinta Basin. The two remaining profiles describe flashed gas from oil and gas wells
including carbonyls, which were included in the measurements for a subset of 10 wells (5 gas wells and 5
oil wells).
Two gas profiles that are not in the oil and gas sector were added to SPECIATE 5.1. Profile 95331NEIHP
blends existing profile 95331 with volatile organic compound (VOC)-to- hazardous air pollutant (HAP)
emission factor (EF) ratios used for estimating HAP emissions for commercial marine vessels (CMV) for
the 2017 NEI. Profile DIESEVP is a diesel headspace composite based on the mean of existing profiles
4702 and 4703, which are headspace profiles based on different brands of diesel.
June 2020
Addendum- SPECIATE 5.1
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CHAPTER I
Table 1. Gas Profiles Added to SPECIATE 5.1
PROFILE_CODE
PROFILE_NAME
WIL04
Oil and Gas - Produced Gas Composition from Oil Wells - Williston Basin Montana
WIL03
Oil and Gas - Produced Gas Composition from Oil Wells - Williston Basin North Dakota
WIL02
Oil and Gas - Flash Gas Composition from Tanks at Oil Wells - Williston Basin Montana
WIL01
Oil and Gas - Flash Gas Composition from Tanks at Oil Wells - Williston Basin North Dakota
CMU01
Oil and Gas - Produced Gas Composition from Gas Wells - Central Montana Uplift - Montana
PAGAS01
Oil and Gas-Produced Gas Composition from Gas Wells-Greene Co, PA
PAGAS02
Oil and Gas-Produced Gas Composition from Gas Wells-Butler Co, PA
PAGAS03
Oil and Gas-Produced Gas Composition from Gas Wells-Washington Co, PA
UTUBOGA
Flash Gas from Oil Tanks - Composite Uinta basin
UTUBOGB
Flash Gas from Condensate Tanks - Composite Uinta basin
UTUBOGC
Raw Gas from Oil Wells - Composite Uinta basin
UTUBOGD
Raw Gas from Gas Wells - Composite Uinta basin
UTUBOGE
Flash Gas from Oil Tanks - including Carbonyls - Composite Uinta basin
UTUBOGF
Flash Gas from Condensate Tanks - including Carbonyls - Composite Uinta basin
95331NEIHP
Marine Vessel - 95331 blend with CMV HAP
DIESEVP
Diesel Headspace Vapor Composite
Eighteen PM profiles were added to SPECIATE 5.1; one is correction to a profile that had been originally
added to SPECIATE 4.2. Seventeen are new profiles that were added from two different studies. One of
the studies produced a sugar cane burning PM2 5 profile; this is the same study that was used to create a
TOG profile for sugar cane burning in SPECIATE 5.0, therefore this PM2 5 profile is a sibling to the
SPECIATE 5.0 TOG profile. The second study was conducted by EPA's Office of Research and
Development (ORD). Field and laboratory PM2 5 composition data were collected for wildland fires using
fuels from different regions of the United States. The focus of this research was to develop PM2 5
composition data by combustion phase. These data were added to SPECIATE prior to manuscript
completion; reference information for these profiles will be added in the next version of SPECIATE. The
SPECIATE work group (SWG) thought it would be useful to add these profiles to SPECIATE 5.1 as soon
as the data were available to fill the need addressed by the assessment of profile needs addressed in Bray,
et. al.
Table 2. PM Profiles Added to SPECIATE 5.1
PROFILE_CODE |
PROFILE_NAME

4746a
Diesel Exhaust - Bus at -10 oC, 4-stroke, oxidation catalyst - corrected
PM
SUGP02
Sugar Cane Pre-Harvest Burning Mexico
PM-AE6
95793
Forest Fire-Flaming-Oregon AE6
PM-AE6
95794
Forest Fire-Smoldering-Oregon AE6
PM-AE6
95795
Grass Fire-Flaming-Oregon AE6
PM-AE6
95796
Grass Fire-Smoldering-Oregon AE6
PM-AE6
95797
Grass Fire-Field-Oregon AE6
PM-AE6
95798
Forest Fire-Flaming-North Carolina AE6
PM-AE6
95799
Forest Fire-Smoldering-North Carolina AE6
PM-AE6
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CHAPTER I
PROFILE_CODE |
PROFILE_NAME

95800
Grass Fire-Flaming-Kansas AE6
PM-AE6
95801
Grass Fire-Smoldering-Kansas AE6
PM-AE6
95802
Grass Fire-Field-Flaming-Kansas AE6
PM-AE6
95803
Grass Fire-Field-Smoldering-Kansas AE6
PM-AE6
95804
|Forest Fire-Flaming-Montana AE6
PM-AE6
95805
|Forest Fire-Smoldering-Montana AE6
PM-AE6
95806
|Peat Fire-Smoldering-Minnesota AE6
PM-AE6
95807
Forest Fire Understory-Flaming-Minnesota AE6
PM-AE6
95808
Forest Fire Understory-Smoldering-Minnesota AE6
PM-AE6
In addition to gas and PM profiles, profiles of type "OTHER" were added to SPECIATE 5.1. Fifty-eight
mercury speciation profiles were added based on a technical memo documenting the development of
Mercury Speciation Factors for EPA's Air Emissions Modeling Programs. While some of these profiles
are already in SPECIATE, they are not easily matched to the air emissions modeling platform profiles.
Their inclusion in SPECIATE with profile codes that are consistent with those used in the modeling
platform improves the accessibility and transparency of these data. The set of mercury profiles also
includes data for some categories that were not previously available in the modeling platform or in
SPECIATE.
Table 3. Mercury Profiles added to SPECIATE 5.1
I Profile Code

Profile Description I
EGUBIN00
Bituminous Coal, Coal Gasification
EGUBIN01
Bituminous Coal, PC Boiler with ESP-CS
EGUBIN02
Bituminous Coal and Pet. Coke, PC Boiler with ESP-CS
EGUBIN03
Bituminous Coal, PC Boiler wi
th SNCRand ESP-CS
EGUBIN04
Bituminous Coal, PC Boiler wi
th ESP-HS
EGUBIN05
Bituminous Coal, PC Boiler wi
th PM Scrubber
EGUBIN06
Bituminous Coal, PC Boiler wi
th Dry Sorbent Injection and ESP-CS
EGUBIN07
Bituminous Coal, PC Boiler wi
th FF Baghouse
EGUBIN08
Bituminous Coal, PC Boiler wi
th SDA/FF Baghouse
EGUBIN09
Bituminous Coal, PC Boiler wi
th SCR and SDA/FF Baghouse
EGUBIN10
Bituminous Coal, PC Boiler wi
th ESP-CS and Wet FGD
EGUBIN11
Bituminous Coal, PC Boiler wi
th ESP-HS and Wet FGD
EGUBIN12
Bituminous Coal, PC Boiler wi
th FF Baghouse and Wet FGD
EGUBIN13
Subbituminous Coal, PC Boiler with ESP-CS
EGUBIN14
Subbituminous Coal, PC Boiler with ESP-HS
EGUBIN15
Subbituminous Coal, PC Boiler with FF Baghouse
EGUBIN16
Subbituminous Coal, PC Boiler with PM Scrubber
EGUBIN17
Subbituminous Coal, PC Boiler with SDA/ESP
EGUBIN18
Subbituminous Coal, PC Boiler with SDA/FF Baghouse
EGUBIN19
Subbituminous Coal, PC Boiler with ESP-CS and Wet FGD
EGUBIN20
Subbituminous Coal, PC Boiler with ESP-HS and Wet FGD
EGUBIN21
Lignite Coal, PC Boiler with ESP-CS
EGUBIN22
Subbituminous Coal, Cyclone Boiler with PM Scrubber
EGUBIN23
Subbituminous Coal/Pet. Coke, Cyclone Boiler with ESP-HS
EGUBIN24
Lignite Coal, Cyclone Boiler with ESP-CS
EGUBIN25
Bituminous Coal/Pet. Coke, Fluidized Bed Combustor with SNCRand FF Baghouse
EGUBIN27
Bituminous Waste, Fluidized Bed Combustor with FF Baghouse
EGUBIN28
Lignite Coal, Fluidized Bed Combustor with ESP-CS
June 2020
Addendum- SPECIATE 5.1
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CHAPTER I
I Profile Code
Profile Description I
EGUBIN29
Lignite Coal, Fiuidized Bed Combustor with FF Baghouse
EGUBIN30
Anthracite Waste, Fiuidized Bed Combustor with FF Baghouse
EGUBIN31
Bituminous Coal, Stoker Boiler with SDA/FF Baghouse
EGUBIN33
Lignite Coal, PC Boiler with ESP-CS and FF Baghouse
EGUBIN34
Lignite Coal, PC Boiler with SDA/FF Baghouse
EGUBIN35
Lignite Coal, PC Boiler with PM Scrubber
EGUBIN36
Lignite Coal, PC Boiler with ESP-CS and Wet FGD
EGUBIN37
Bituminous Coal, Cyclone Boiler with Mechanical Collector
EGUBIN38
Bituminous Coal/Pet. Coke, Cyclone with ESP-CS and Wet FGD
EGUBIN39
Lignite Coal, Cyclone Boiler with SDA/FF Baghouse
EGUBIN40
Subbituminous Coal, Fiuidized Bed Combustor with SNCRand FF Baghouse
EGUBIN41
Subbituminous Coal/Bituminous Coal, PC Boiler with ESP-CS
EGUBIN42
Subbituminous Coal/Bituminous Coal, PC Boiler with ESP-HS
EGUBIN43
Bituminous Coal/Pet. Coke, PC Boiler with FF Baghouse
EGUBIN44
Bituminous Coal/Subbituminous Coal, PC Boiler with FF Baghouse
HGCEM
Portland Cement Kiln Exhaust
HGCLI
Cement Clinker Cooler
HGCMB
Fuel Combustion
HGCRE
Cremation (humans and animals)
HGELE
Elemental (dental alloy, reagents, fluorescent lamp breakage, Portland cement raw material handling
operations, artisanal scale gold mining)
HGGEO
Geothermal power plant (non-binary)
HGGLD
Large-scale gold production
HGHCL
Chlor-Alkali Plants
HGINC
Waste Incineration
HGIND
Industrial (average of non-comb, profiles)
HGMD
Mobile Diesel
HGMET
Metal Production (iron and steel production, non-ferrous metal production)
HGMG
Mobile Gasoline
HGMWI
Medical Waste Incineration
HGPETCOKE
Petroleum Coke Combustion
B. Database updates
In SPECIATE5.1 structural changes were made to profile references and their metadata. In addition, new
fields were included in the PROFILES table, SPECIES table, and SPECIESPROPERTIES tables.
SPECIATE tables, queries and macros are described in Chapter II. SPECIATE field names/changes are
described in Table 8 of Chapter II. The remainder of this section provides an overview to the key changes
to the reference and species properties information.
In SPECIATE 5.1 the reference structure was redesigned to more easily accommodate situations where a
single reference could be used by many different profiles, and where a single profile can have several
references (though we limit the number of references used by a single profile to three). In previous
versions of SPECIATE, references were manually repeated across the different profiles they applied to
(sometimes with typographical errors).
The new structure was implemented by adding two key new tables. One table maps a profile to one or
more reference codes, while the second table maps each reference code to the reference description,
reference citation and reference link. The new reference code field (Ref_Code) was developed to map
each profile to one or more reference without having to type the full reference (since so many profiles
share the same reference, using the full reference for the crosswalk is prone to typographical errors).
June 2020
Addendum- SPECIATE 5.1
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CHAPTER I
Given that the new structure provides multiple references per profile, i.e., more than one row per profile,
we developed a macro to concatenate the reference information to display as one row per profile. This
way, a SPECIATE user could see all references for a given profile along with all of the other meta data
for that profile. The resultant concatenated table emulates the "KEYWORDREFERENCE" table in
previous versions of SPECIATE, which had been prepared manually without the supporting reference
structure described above. The concatenation macro also takes the links for each of the references (up to a
maximum of three) and puts them into separate fields labeled LINK1, LINK2, LINK3. The separation of
these links allows them to be used as hyperlinks in both the SPECIATE database and the browser. Any
time a new profile is added, the macro must be run to update the concatenated reference information
which is used for the view profile queries in the database.
This reference structure change required us to create the new Ref_Code field. We generally used the last
name of first author and date, where available. We also needed to create a unique reference description
for references where a different description was used depending on the profile. Since the new structure
requires reference description to be a property of the reference, we had to change many reference
descriptions to conform to the new structure. We discovered that in many situations, the reference
description was not a reference description but rather additional profile notes or a repeat of the profile
notes, so this change involved improving the reference description for profiles added in previous
SPECIATE versions.
In addition, we checked and updated many reference links used by profiles added in previous SPECIATE
versions.
The species properties information changes included numerous new fields, including an alternative
Chemical Abstract Service (CAS) field (ALT_CAS) that includes previously used CAS numbers for the
species. We also added a link to EPA's CompTox Chemistry Dashboard database (Williams et al., 2017)
through the addition of the DSSTox Substance ID, which is provided in the new DSSToxID field.
Another vapor pressure field (VP Pascal OPERA) based on the OPEn structure-activity/property
Relationship App (OPERA) approach (Mansouri et. al., 2018) was also added to the database using the
batch search feature of the EPA's CompTox Chemistry Dashboard. We also updated the vapor pressures
using the Estimation Program Interface (EPI) method to be consistent with the data developed for the
Speciation Tool by Ramboll (Ramboll, 2018), and we revised some of the UMANSYSPROP model
values (e.g., removed some values for pure metals or pure carbon that did not make sense).
Similar to the table of concatenated profile references, we created a derived table providing concatenated
species names, separated by the double pipe symbol (||). This allows use of one row per SPECIES which
is needed for the View queries and browser. This was done by expanding the species synonym table to
include all species names and numerous synonyms. We then used a concatenation macro to create a
derived table (tblSpeciesAndConcatSynonyms) in which all synonyms for a specific SPECIESID are
concatenated into a SPECIES_NAMES field. As more synonyms are added, the macro could be run to
update the SPECIES_NAMES field in the derived table.
We also worked with the Substance Registry System (SRS) to identify species duplicates. We added a
field indicating whether a SPECIES ID contains a duplicate (DUPLICATE ID). We populated it for each
duplicate pair or triplicate with the value "dup" concatenated with the SPECIES ID that is the lowest
value. In addition, for the higher SPECIES ID for which there is a lower SPECIES ID duplicate, we
added the "-duplicate" to the SPECIES_NAME field. We developed a query to produce a list of
duplicates ("Identify Species Duplicates")- this list contains only the higher SPECIES ID value(s) of the
duplicate or triplicate duplicate group.
Our work with the SRS team also highlighted the need for corrections to a handful of species with "TIMS'
in the name. Upon further research, it was determined that these species, which were from older versions
June 2020
Addendum- SPECIATE 5.1
11

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CHAPTER I
of the database, were trimethylsilyl derivatives of those compounds because derivatization was used to
measure polar compounds using gas chromatography-mass spectrometry (GC-MS). Upon discussion, it
was determined that the "TIMS' would be dropped from those species names and those species with
duplicates would be labeled as such.
Another metadata improvement we made was to populate the categorization fields for the remaining PM
coarse PM profiles in the SPECIATE database. The categorization fields were first added in SPECIATE
5.0 (see Chapter IIE of the SPECIATE 5.0 documentation), and we in that version we did not populate
them for some PM profiles (i.e., where the upper size limit is more than 2.5 microns).
C. QSCORE updates
The QSCORE provides an evaluation framework to easily recognize and assign value points to indicators
of a strong, well planned and executed study, which is presented in a complete and logical manner. We
changed the ranks for the QSCORE point values and added a description field (QSCORE DESC) that
provides a description of the range.
22-30 = excellent (previously 20-30)
16-21 = good (previously 12-19)
8-15 = fair (previously 5-11)
7 or less = poor (previously <4)
When determining the QSCORE for the mercury profiles added to SPECIATE 5.1, we recognized that
some of the questions/point values were more geared towards organic gas and PM profiles, particularly
the ten points for completeness, considering mercury contains only three species (elemental gas, divalent
gas, and particulate). As a result, we added specific guidelines for mercury for that question.
D. Browser updates
The SPECIATE data browser was updated to provide a user guide and additional tables of information. A
new table listing the profiles and metadata (but not species information) was added. The browser provides
two data tables showing the profiles with species information, 1) a table with all the fields (which is the
same as the SPECIATE 5.0 browser) and 2) a new table that has fewer fields. Fields with links (e.g.,
reference links) are now active links in the browser and will take you to the link location when you click
on it.
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Addendum- SPECIATE 5.1
12

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Chapter II. SPECIATE 5.1 Database - Tables, Queries and Fields
This chapter describes the organization of the SPECIATE 5.1 database and describes the tables, queries,
macros and field names.
The SPECIATE 5.1 database is a data repository housed in a Microsoft Access®) relational database file
that contains the new profiles from the current SPECIATE 5.0 process and all previous versions. In order
to use the SPECIATE 5.0 database, Microsoft Access 2002® or a newer version must be installed. The
current SPECIATE database and other relevant documentation can be downloaded from EPA's Air
Emissions Modeling website: https://www.epa.gov/air-emissions-modeling {last accessed April 2020).
The direct link to the SPECIATE page is: https://www.epa.gov/air-emissions-modeling/speciate (last
accessed April 2020). To facilitate inspection of the data by persons without detailed database
manipulation skills, queries are available that link the key tables together to allow the user to view the
fields in these tables when the queries are run. The View_GAS_Profiles query has a filter to display the
organic gas profiles [TOG, reactive organic gas (ROG), VOC, non-methane organic gas (NMOG), non-
methane hydrocarbons (NMHC) and GAS-volatility basis set (VBS) ]. The View_PM_Profiles query
allows the user to view all of the PM profile types (PM, PM-AE6, PM-VBS) and the View Other Profiles
query allows the user to view mercury, oxides of nitrogen (NOx) and other profiles. For SPECIATE 5.1
we added simplified View profiles that provide a minimum number of fields for quick viewing of the
species names and weight percents without carrying all the profile and species meta data. We also added
export queries that export data needed for input into the Speciation Tool.
The data may also be obtained through the SPECIATE 5.0 data browser on EPA's SPECIATE webpage.
(last accessed June 2020), where all fields in the SPECIATE database are provided. This new web-based
data browser, designed using the Qlik® platform allows users to view and filter profile data, including the
weight percents of species, from any metadata field and export selected records into Microsoft Excel®). In
addition, users of the browser can create custom tables that provide only the fields of interest and can
view profile weight percents for individual profiles in a stacked bar chart format for visualization and
comparisons across profiles. Users can also download data easily from the browser as a Microsoft Excel
®) spreadsheet.
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Addendum- SPECIATE 5.1
13

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Chapter II
Figure 1. SPECIATE 5.1 Data Diagram
Relationships for SPECIATE 5.1 New Structure 4-3-2020
Wednesday, April 15, 2020
PRCRLE CODE
PRCRLE_NAME
PRCHLE_TYPE
MASTER_PQLLIJTANT
q£CORE
C£CORE_DBC
QJAJ.FTY
ODNTROLS
PRCRLE DATE
PRCRLE NOTE
totpl
|TE5T_METHOD
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cr: gen a_ogmpcete
STANDARD
INQ UDE5_EN ORGAN! C GAS
~ES~_YEAR
|:UDGEMBTr_RATIN6
VINTAGE RATING
DATA QUANTITY RATING
REGECN
SAMPLES
LOWER_5EE
UPP0*_SIZE
SIBLING
[VERSION
TOG_to_VOC RATIO
TEM P_SAMPL E_C
RH SAMPLE
IPARTICLE LOADING uq per m3
ORGANIC LOADING uq m3
CATEGORY LEVEL 1 Gelation Mech
CA"!rEG0RY_L EVEL_2_fector_&fu'ipmen
CATEGCRY_LEVEL_3_ Riel_Pro&jct
MASTm_PCLLUTANr_ BwnSSJON_RAT
MASTH*_PCLL_ B-HSEON. RATE_UNJ"
0RGANIC_M ATTER_to_CRGANIC_CAR
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CREATED BY
CREATED Date
MOKRH>BY
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REVIBVBD BY
REVIEWS) DATE
DatajDrigin
HfeyV
-------
Chapter II
Table 4. Key Tables in the SPECIATE 5.1 Database
Table
Description
Notes
PROFILES
Provides the metadata for the profiles, other
than the references. One row per profile code.
New fields: QSCORE DESC,
DOCJJNK, QJJNK
Fields moved from the
KEYWORD_REFERENCE in previous
SPECIATE versions: Data_Origin,
keywords (formerly called
"KEYWORD")
PROFILE REFERENCE
.CROSSWALK
Provides each profile with one or more reference
code reflecting the references used for the
profile. Allows more than one row per profile.
Also allows the same reference code to be used
for difference profiles (one reference can cover
multiple profiles)
This is a new table
REFERENCES
Provides meta data for the references code. All
references are included in this table. One row
per reference.
This is a new table
SPECIES
Provides information on the species used in
each profile such as the weight percent,
emission rate, emission factors, etc. One row
per profile/species combination.
New fields: INCLUDE_IN_SUM
SPECIES_PROPERTIES
Key table: identifiers (SPECIESJD) for each of
the pollutants in the database and meta data for
each species.
New fields:
CAS no hyphen, ALT_CAS,
DSSToxJD, VP_Pascal_OPERA,
Duplicate J D
SPECIES_SYNONYMS
Supporting data: contains SPECIES_NAMES
and synonyms (where available) for each
SPECIESJD. Used by macro
"mcrConcatenateSpecies" to produce the fields
SPECIES_NAME that has a pipe delimitered list
of species synonyms for each species id.
Several synonyms were added to this
table. All species names in the
SPECIES_PROPERTIES table were
added plus additional synonyms that
were identified from EPA's SRS
B. Concatenated Tables
These tables shown in Table 5 provide SPECIATE reference information and SPECIES names in a
format that supports the database browser and VIEW queries.
Table 5. Concatenated Tables in the SPECIATE 5.1 Database
Table
Description
Notes
tbl Profi leAndConcatRefs
Provides a profile reference crosswalk that concatenates
multiple references for the same profile (when a profile
has more than one reference) and produces/populates up
to 3 link fields per profile. One row per profile.
Includes several fields from the PROFILE table that do not
need concatenation to make the table more useful as a
standalone table
Created by macro
mcrContenatedReferences.
-Due to the current approach
used by the macro, you
cannot have more than 3
references per profile
tbISpeciesAndConcatSynonyms
SPECIESJD - to- multiple SPECIES_NAMES in a format
that is one row per species. The SPECIES_NAMES has
all names in the SPECIES_NAME field plus any others in
the SPECIES_SYNONYMS table. It was created by
concatenating all the synonyms for each SPECIESJD.
- Created by macro
mcrConcatenateSpecies
By concatenating all the
species synonyms, it will be
easier to search the in the
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Addendum- SPECIATE 5.1
15
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Chapter II
This table also includes the SPECIES,
the SPECIES PROPERTIES table.
E field from
browser or VIEW queries by
species name.
C. Other Tables
There are several other tables (See Table 6) in the SPECIATE database used for reference. These include
legacy tables that have been in numerous previous versions of SPECIATE; they are kept with
SPECIATE5.1 for completeness.
Table 6. Other Tables in the SPECIATE 5.1 Database
Table Description Notes
List of Non-VOC with Species
Names
Supporting table: List of Non-VOC species.
These are Species that don't meet the
regulatory definition of VOC, per the Code
of Federal Regulations Title 40, Chapter I
Subchapter C,Part 51, SubpartF, §51.100
Revised from SPECIATE 5.0 by adding the
name (previously just had CAS) and the
SPECIES ID. Includes some Species that
are not in SPECIATE (SPECIESJD is null
for these)
List of SVOC Splitting
Factors
Supporting table (legacy). This is an old
table that is really more of a toolbox from
the Schauer profiles (Schauer et al, 1998;
Schauer et al 1999) that was useful to
determine phase. It is documented in the
SPECIATE 5.0 Final Report, Appendix D.
The species names in this table may not
exactly match those in
SPECIES_PROPERTIES because TMS was
removed from all the names
MNEMONIC
A lookup table (legacy) that relates Desert
Research Institute (DRI) profiles in
SPECIATE to a DRI profile code and
Chemical Mass Balance (CMB) model
identifier

Oxide Forms
Supporting table: Provides oxide forms and
oxygen to metal ratios used to compute
metal bound oxygen (MBO) needed for
mass reconstruction for PM profiles
The MBO computation is not done in the
SPECIATE database, but rather in the excel
workbooks that contain underlying
calculations of how weight percents are
computed.
REVISIONIST
Supporting table: Provides all the revisions
made to the database
Primarily for the EPA SPECIATE developers
to track/share changes to the database.
tblLastUpdated
Derived table: Provides the date that the
derived tables tbIProfileAndConcatRefs and
tbISpeciesAndConcatSynonyms were last
created. Produced by the same macros that
create these tables.

D. Queries
Queries in the database serve many different functions: 1) easy access to readable data summaries that
contain descriptions and meta data, 2) provide input to Speciation Tool, and 3) quality assurance (QA).
The queries summarized in Table 7 are primarily those that provide readable data summaries and provide
inputs to the Speciation Tool.
Most VIEW queries provide simplified and complex views of the profile/species/weight percent
information with different levels of metadata to allow a user to view the data with appropriate metadata
fields (e.g., species names and profile names).
June 2020 Addendum-SPECIATE 5.1 16
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Chapter II
The queries are summarized in Table 7.
Table 7. Queries in the SPECIATE 5.1 Database
Query Name
Purpose
View GAS Profiles
View nearly all fields in SPECIATE for all gas profile types (GAS, GAS-VBS) in a
flattened view; one row per profile/species
View PM Profiles
View nearly all fields in SPECIATE for all PM profile types (PM, PM-AE6, PM-VBS,
PM-Simplified) in a flattened view one row per profile/species
View Other Profiles
View nearly all fields in SPECIATE for profile type "OTHER" in a flattened view one
row per profile/species
View Gas Profiles-Simplified
Same as View GAS Profiles but much fewer fields; enables you to focus on the weight
percent information without all the meta data
View PM Profiles-Simplified
Same as View PM Profiles but much fewer fields; enables you to focus on the weight
percent information without all the meta data
View Other Profiles-Simplified
Same as View Other Profiles but much fewer fields; enables you to focus on the
weight percent information without all the meta data
MasterReferenceListQuery
Allows you to get more detailed reference information associated with each profile.
Up to 3 rows per profile (if the profile has 3 references)
IdentifySpeciesDuplicates
Allows you to extract all duplicate rows. This is possible because of the naming
convention "-duplicate" in the SPECIES_NAMES.
export_profiles
Query developed by Ramboll to extract select fields from the PROFILES table for use
in the Speciation Tool.
export_species
Query developed by Ramboll to extract select fields from the SPECIES table for use in
the Speciation Tool.
export_species_properties
Query developed by Ramboll to extract select fields from the
SPECIES_PROPERTIES table for use in the Speciation Tool.
IdentifySpeciesDuplicates
Query that makes a list of any duplicates or triplicates (results in a list of the highest
SPECIESJD of the duplicate or triplicate pair).
ProfilesMissingWeights
Informational/QA query lists all profiles that have missing WEIGHT_PERCENT values.
The only profiles/species that should result from this query come from profiles with
Profile_Type = "OTHER"
qryProfilesAfterDate
Informational query that lists all profiles after a date entered by the user. Enter date as
Month/Day/Year (e.g., 1/1/2020)
SPECIES_SYNONYM_SELECTOR
Supports the PROFILE FORM for entering profile data into the database. This query
allows you to choose to enter a species by the name in SPECIES_PROPERTIES
table or a synonym that is in the SPECIES_SYNONYMS table.
E. Macros
There are two macros in the SPECIATE database. These create the tables that contain concatenated
references and species names described in Table 5. The Macro ""mcrContcnatcdRcfcrcnccs" creates the
table called ""tblProfileAndConcatRefs" and the macro ""mcrConcatcnatcSpccics" creates the table
""tbl Species AndConcatSynonyms."
F. Data Dictionary - Field names and Descriptions
In addition to adding several species to the PROFILES table, SPECIES table and
SPECIESPROPERTIES table, we also renamed and reused some of the fields. The NAME field was
changed to SPECIES NAME and we dropped the EPA ID which was duplicative with the SRS ID.
Table 8 provides a list of fields in the SPECIATE database tables and Table 9 provides a list of fields in
the Supporting derived tables that are used in the VIEW queries and browser.
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17
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Chapter II
Table 8. Descriptive Data Dictionary
Field Name
Data
Type
Description
New
?
PROFILES Table

PR0FILE_C0DE
Text
Profile Code - alphanumeric. Should be 10 characters or less due to
emissions model (e.g., SMOKE) field length limitations

PROFILE_NAME
Text
Profile Name

PROFILE_TYPE
Text
Indicates type of profile: PM-AE6, PM-VBS, PM-Simplified, PM, GAS,
GAS-VBS and OTHER

MASTER_POLLUTANT
Text
Indicates the pollutant being speciated

QSCORE
Number
Profile quality score out of 30 points total for measurement study. 22-30
= excellent. 16-21 = good. 8-15 = fair. 7 or less = poor.

QSCORE_DESC
Text
Description of the numeric QSCORE rating.
New
QUALITY
Text
Overall Quality Rating (A-E) based on Vintage Rating and Data Quantity
Ratina, see Chapter II.Dof the SPECIATE 5.0 document for an
explanation

CONTROLS
Text
Emission Controls Description

PROFILE_DATE
Date/Ti
me
Date profile added (MM/DD/YYYY)

PR0FILE_N0TES
Long
Text
Notes about the source and how data were put together. Examples
include method for compositing, descriptions about the overall
procedures and/or study purpose

TOTAL
Number
Sum of species percentages for a given profile, excluding organic
species, inorganic gases, and elemental sulfur in individual PM profiles
(see Chapter IV. G "Avoiding Double Counting Compounds" of this report
for rationale).

TEST_METHOD
Long
Text
Description of sampling/test method for overall profile

NORMALIZATION_BASIS
Text
Description of how profile was normalized (see Chapter IV.F for details)

ORIGINAL_COMPOSITE
Text
Specifies whether the profile is original, composite of SPECIATE profiles
or study composite. Allowed values: 'C','0','SC'. The option for study
composite, SC, added in SPECIATE5.0, means composite was
developed in the study.

STANDARD
Yes/No
Indicates whether the profile is provided by EPA SPECIATE (standard)
or user-added. The database is constructed to allow users to add
profiles. At this time all data are 'YES'

INCLUDESJNORGANIC GAS
Yes/No
Indicates the presence or absence of inorganic gas species in this
profile (e.g., sulfur dioxide, hydrogen sulfide, oxides of nitrogen, etc.)

TEST_YEAR
Text
Indicates year testing was completed

JUDGEMENT_RATING
Number
Subjective expert judgement rating based on general merit (see Chapter
II.D of the SPECIATE 5.0 document for an explanation)

VINTAGE_RATING
Number
Vintaae based on TEST YEAR field (see Chapter II.D of the SPECIATE
5.0 document for an explanation)

DATA_QUANTITY_RATING
Number
Data sample size rating based on number of observations, robustness
(see Chapter II.D of the SPECIATE 5.0 document for an explanation)

REGION
Text
Geographic region of relevance

SAMPLES
Text
Number of samples (separate experiments or measurements) used to
make the profile.

LOWER_SIZE
Number
Identifies lower end of aerodynamic diameter particle size, micrometers

UPPER_SIZE
Number
Identifies upper end of aerodynamic diameter particle size, micrometers

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Chapter II
Field Name
Data
Type
Description
New
?
SIBLING
Text
GAS or PM Profile number taken from the same study, if exists

VERSION
Text
SPECIATE database version that a profile was added to

TOG_to_VOC RATIO
Number
Ratio of TOG mass to VOC mass, computed by either (1) or (2)
(1) sum(all species%) / (sum(all species%) -sum(nonVOC)%)
(2) sum(all species%) / sum (VOC species%)

TEMP_SAMPLE_C
Number
Temperature while samples were taken, in degrees Celsius

RH_SAMPLE
Number
Relative humidity while samples were taken.

PARTICLE_LOADING_ug_per_m3
Number
PM loading during sampling in units of micrograms/m3

ORGAN I C_LOAD IN G_ug_per_m3
Number
Organic loading during sampling in units of micrograms/m3

CATEGORY_LEVEL_1_Generation
_Mechanism
Text
The mechanism by which emissions are generated by the emissions
source. (See Appendix F of the SPECIATE 5.0 document for details)

CATEGORY_LEVEL_2_Sector_Eq
uipment
Text
This category provides more detail on the emissions generation
category by including the sector and/or equipment or process used to
aenerate the emissions. (See ADDendix F of the SPECIATE 5.0
document for details)

CATEGORY_LEVEL_3_
Fuel_Product
Text
This category provides the highest level of detail for the profile
cateaorization. (See Appendix F of the SPECIATE 5.0 document for
details)

MASTER POLLUTANT EMISSIO
N_RATE
Number
PM or GAS emission rate (emission factor), if available

MASTER POLL EMISSION RATE
JJNIT
Text
PM or GAS emission rate units (e.g., mg/mile), if available

ORGANIC MATTER to ORGANIC
_CARBON_RATIO
Number
OM/OC ratio to calculate OM emissions. OM/OC ratio of 1.25 for motor
vehicle exhaust, 1.4 for coal combustion, 1.7 for biomass combustion
(other than wood fired boilers), 1.4 for wood fired boilers and all others,
with some exceptions.

MASS_OVERAGE_PERCENT
Number
Sum of species percentages that is over 100% calculated only for
PM_AE6 profiles for which the mass of the measured OC and computed
PNCOM was reduced so that the AE6 profile would not exceed 100%

CREATED BY
Text
Person who added this profile

CREATED Date
Date/Ti
me
Date the profile was added

MODIFIED BY
Text
Person who modified this profile

MODIFIED DATE
Date/Ti
me
Date the profile was added

REVIEWED BY
Text
Person who reviewed this profile

REVIEWED DATE
Date/Ti
me
Date the profile was reviewed

Data_Origin
Text
Origin of data. This is the same as DATA ORIGIN which was in the
KEYWORD_REFERENCE table in SPECIATE 5.0
Revi
sed
Keywords
Text
List of ideas and topics that define what your content is about. This is
the same as KEYWORD which was in the KEYWORD REFERENCE
table in SPECIATE 5.0
Revi
sed
DOCJJNK
Text
A link to an excel workbook showing how the profile was developed or
zip folder that contains documentation not readily available on the
internet in addition to the workbook
New
Q_LINK
Text
A link to the QSCORE rating documentation for a profile/reference
New
SPECIES Table

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Chapter II
Field Name
Data
Type
Description
New
?
PROFILE_CODE
Text
Unique Identifier links to PROFILES table.

SPECIES J D
Number
Species Identifier (Same as in SPECIES_PROPERTIES table)

WEIGHT_PERCENT
Number
Weight percent of pollutant (%)

UNCERTAINTY_PERCENT
Number
Uncertainty percent of pollutant (%)

UNCERTAINTY_METHOD
Long
Text
Description of method used to calculate uncertainty

ANALYTICAL_METHOD
Text
Description of analytical method (e.g., X-ray fluorescence spectroscopy,
ion chromatography)

INCLUDE_IN_SUM
Text
Indicates (Yes, No or blank; blank is yes) whether the species should be
used in calculating the sum of the weight percents (in many PM profiles
there could be overlapping species such as PAHs and PNCOM/POC or
calcium atom and calcium ion) so not all species should be included to
sum mass.
New
PHASE
Text
Indicate whether emissions were measured for PM, gaseous, or both
phases.

SPECIES_EMISSION_RATE
Number
Species emission rate (also known as emission factor)

SPECIES_EMISSION_RATE_UNIT
Text
Species emission rate units (e.g., mg/mile)

PROFILE REFERENCE CROSS
WALK table

PROFILE_CODE
Text
Unique Identifier links to PROFILES table.

REF_Code
Text
Code representing a unique SPECIATE Reference. That reference
could be a paper from the literature, report, memorandum, personal
communication or other for which there is a reference in the
REFERENCE table
New
REFERENCES table

REFERENCE
Long
Text
Complete reference citation including a digital object identifier (doi),
where available

REF_DESCRIPTION
Long
Text
Stores the descriptive information about the reference.

LINK
Hyperlin
k
Hyperlink to the reference (or abstract if it is under copywrite)

SPECIES_PROPERTIES Table

SPECIES J D
Number
Unique Identifier for a speciated compound or mixture (Species)

CAS
Text
Chemical Abstracts Service (CAS) number associated with the species
(with hyphens) (blank if no CAS)

CAS no hyphen
Text
Same as the CAS, without the hyphen

ALT_CAS
Text
This is used when there are multiple CAS or a CAS was changed
(retired) and is no longer used. There may be more than one ALT_CAS,
and if so they are separated by a semicolon

SAROAD
Text
Storage and Retrieval of Aerometric Data (SAROAD) code

PAMS
Yes/No
Is PAMS pollutant? (Yes or No)

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Chapter II
Field Name
Data
Type
Description
New
?
HAPS
Yes/No
Is Hazardous Air Pollutant (HAP)? (Yes or No) HAPs are defined in in
the Clean Air Act, Section 112(b), changes to that list are in the Code of
Federal Reaulations (CFR). Title 40. Part 63. Current list is on EPA
website.

SPECIES_NAME
Text
Species Name

SYMBOL
Text
Standard chemical abbreviation

SPEC_MW
Number
Species molecular weight

NonVOCTOG
Yes/No
Is this species regarded as a volatile organic compound (VOC)? The
VOC definition is from 40 CFR. §51.100

NOTE
Long
Text
Note (notes) about the SPECIES J D or its properties

SRSID
Text
EPA Substance Registry Service (SRS) Chemical Identifier

DSSToxJD

Uniaue Identifier for a chemical in the EPA's Distributed Structure-
Searchable Toxicity (DSSTox) Database

Molecular Formula
Text
Molecular formula

OXYGEN_to_CARBON_RATIO
Number
Ratio of oxygen atoms to carbon atoms

Smiles Notation
Text
Smiles notation

VP_Pascal_EPI
Number
Vapor Pressure in units of Pascals from the EPISUITE model
(recommended by SWG member Ben Murphy, EPA/ORD/NERL)

VP_Pascal_UM
Number
Vapor Pressure in units of Pascals from UManSysProp tool (uses the
EVAPORATION algorithm, slightly updated)
http://umansysprop.seaes.manchester.ac.uk/tool/vapour_pressure

VP_Pascal_OPERA
Number
Vapor pressure from the OPERA model (DOI: 10.1186/s 13321-018-
0263-1)

Duplicate_ID
Text
Indicates whether this compound is the same as one covered by a
different SPECIES J D and the lowest number of the SPECIES J D
belonging to this duplicate pair.

SPECIES_SYNONYMS table

ID1

Unique value for this table

SPECIES J D
Number
Species Identifier (Same as in SPECIES_PROPERTIES table)

Descriptor
Text
Species name or synonym

Convention
Text
Originally set up to provide origin of the synonym, but the value is
"Preexisting" for all data

1 Length - maximum number of characters allowed.
Table 9. Additional Fields Used in the VIEW Queries and Browser
Field Name
Data
Type
Description
New?
tbIProfileAndConcatRefs Table

PROFILE_CODE
Text
Profile Code - alphanumeric. Ideally less than 7 characters for
mobile profiles and less than 10 characters for others due to
emissions model (e.g., SMOKE) field length limitations

PROFILE_NAME
Text
Profile Name

June 2020 Addendum-SPECIATE 5.1 21
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Chapter II
Field Name
Data
Type
Description
New?
VERSION
Text
SPECIATE database version that a profile was added to

PROFILE_TYPE
Text
Indicates type of profile: PM-AE6, PM-VBS, PM-Simplified, PM,
GAS, GAS-VBS and OTHER

Data_Origin
Text
Origin of data. This is the same as DATA ORIGIN which was in
the KEYWORD_REFERENCE table in SPECIATE 5.0

REF_Codes
Text
Indicates the pollutant to be used in calculation.

REFERENCES
Long
Text
Concatenation of each REFERENCE for the profile. Each
reference is separated by a carriage return. Can have up to 3
references per profile.
New
REF_DESCRIPTIONS
Long
Text
Concatenation of each REF_DESCRIPTION for each reference
for the profile. Each REF_DESCRIPTION is separated by a
carriage return. Can have up to 3 references per profile.
New
Keywords
Text
List of ideas and topics that define what your content is
about. This is the same as KEYWORD which was in the
KEYWORD_REFERENCE table in SPECIATE 5.0

LINK1
Hyperlink
Hyperlink to the documentation for the first reference

LINK2
Hyperlink
Hyperlink to the documentation for the second reference

LINK3
Hyperlink
Hyperlink to the documentation for the third reference

tbISpeciesAndConcatSynonyms
Table

SPECIES J D
Number
Species Identifier (Same as in SPECIES_PROPERTIES table)

SPECIES_NAME
Text
Species Name

SPECIES_NAMES
Long
Text
Concatenation of the all synonyms in the Synonyms table for the
same SPECIES J D

1 Length - maximum number of characters allowed.
June 2020
Addendum- SPECIATE 5.1
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Chapter III
CHAPTER III. Future Considerations for the Next Version
We expect to continue to improve and upgrade SPECIATE. We hope to release new versions of
SPECIATE when several new items have been incorporated since the last release. In our next release, we
plan on enhancing the SPECIATE program and updating the database. This includes:
• Completing the standard operating procedures for developing and enhancing SPECIATE
• Adding more high-priority profiles based on the current assessment and on future assessments
that result from using speciation information in air quality modeling
• Improving VBS information and guidelines for several source categories
• Adding relevant species properties to the database such as atmospheric photochemical reactivity
to form ozone
• Improving the literature searches for PM and VOC speciation, and adding search terms for
mercury speciation
• Continuing to improve the browser tool based on comments that we receive from its use
• Continuing to reach out to the research community for providing high quality and high priority
data to SPECIATE
June 2020
Addendum- SPECIATE 5.1
23
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REFERENCES
References
Bray et. al., 2019, Bray, C.D., Strum, M., Simon, H. Riddick, L. Kosusko, M., Menetrez, M., Hays, M.D.,
Rao, V., An Assessment of Important SPECIATE Profiles in the EPA Emissions Modeling
Platform and Current Data Gaps, Atmospheric Environment, 207: 93-104, 2019. DOI:
10.1016/j.atmosenv.2019.03.013
Mansouri et al., 2018: Mansouri, K., Grulke, C.M., Judson, R.S., Williams, A. J., OPERA models for
predicting physicochemical properties and environmental fate endpoints, Journal of
Cheminformatics 2012 10 (10), 1-19, DOI: 10.1186/s 13321-018-0263-1.
Ramboll, 2018: Memorandum: "Mapping SPECIATE 5.0 compounds for photochemical models" and
excel workbook ""EPA_volatility_mappings_for_SPECIATE5_lOOct 18,xlsx" To: Alison Eyth
and Madeleine Strum, OAQPS, EPA From: Ross Beardsley, Tejas Shah and Greg Yarwood.
October 11, 2018 and accompanying workbook. Available at:
https://github.com/CMASCenter/Speciation-Tool/ (last accessed April 2020)
Ramboll, 2019: Memorandum: "Gas Composition Profile Results from the WRAP OGWG Survey" To:
Western Regional Air Partnership Oil (WRAP) and Gas Working Group (OGWG), From: John
Grant and Amnon Bar-Ilon. July 18, 2019.
https://www.wrapair2.org/pdf/WRAP OGWG GasComp 18Jul2019.pdf
Reff et al., 2009: Reff, A., Bhave, P.V., Simon, H., Pace, T.G., Pouliot, G.A., Mobley, J.D., and
Houyoux, M., Emissions Inventory of PM2 5 Trace Elements across the United States,
Environmental Science and Technology, 43: 5790-5796, 2009.
Schauer et al., 1998: Schauer, J.J., Kleeman, M.J., Cass, G.R., and Simoneit, B.R.T., Characterization and
Control of Organic Compounds Emitted from Air Pollution Sources, California Air Resources
Board Contract Number 93-329, 1998.
Schauer et al., 1999: Schauer, J.J., Kleeman, M.J., Cass, G.R, and Simoneit, B.R.T., Measurement of
Emissions from Air Pollution Sources. 2. CI through C30 Organic Compounds from Medium
Duty Diesel Trucks, Environmental Science and Technology, 33: 1578-1587, 1999.
Tran et al. 2019: Tran, T., Lyman, S., Tran, H., Composition of Volatile Organic Compound Emissions
from Oil and Gas Wells in the Uinta Basin. Final Report Submitted to Lexie Wilson, Utah
Division of Air Quality, November 2019. https://documents.deq.utah.gov/air-
qualitv/planning/technical-analvsis/DAO-2020-004826.pdf
Williams et al., 2017: Williams, A.J., Grulke, C.M., Edwards, J., McEachran, A. D., Mansouri, K., Baker,
N.C., Patlewicz, G., Shah, I. Wambaugh, J., F., Judson, R. S., Ri, A. D., Mansouri, K., Bac, N.C,
G.R, and Richard, A.M., The CompTox Chemistry Dashboard: a community data resource for
environmental chemistry, Journal of Cheminformatics, 9:61, 1-27, 2017.
US EPA, 2019, SPECIATE 5.0, EPA/600/R-19/098, https://www.epa.gov/air-emissions-
modeling/speciate-4.
US EPA, 2020, Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States
Environmental Protection Agency, Washington, DC, USA
June 2020
Addendum- SPECIATE 5.1
24
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APPENDIX A
APPENDIX A. Profile Quality Criteria Evaluation
The Quality Score (QSCORE) provide an evaluation framework to easily recognize and assign value
points to indicators of a strong, well planned and executed study, which is presented in a complete and
logical manner. The presentation of air emission profile data can be in the form of a peer-reviewed
publication, or report.
The evaluation framework is meant to guide the reviewer to assign quality value points to the areas of the
study deemed most important for use in SPECIATE. The framework is meant to be comprehensive, but
should also be easy to understand and apply, not rigid and overly detailed. A point to each question adds-
up to an evaluation score. An ideal point score would have 30 (Data from Measurements) or 29 (Data
from other Methods) desired criteria (points). Each point or points is additive, influencing, but not
necessarily distinguishing the study. The publication or report should be ranked as high as possible for
inclusion into the SPECIATE database. The QSCORE total points are valued as follows:
22-30 = excellent
16-21= good
8-15 = fair
<7 = poor
Each numerical ranking (QSCORE) is added to the SPECIATE Database.
DATA FROM MEASUREMENTS - (Ideal score of 30)
No.
Question
Total
Points
1
Are data from a peer-reviewed publication?
1
2
Is the source U.S. based or does it relate to a National Emissions Inventory (NEI)
source?
1
3
Is the author well known or affiliated with a well-known research organization in
conducting speciated source measurements?
1
4
Is the emission source current, are up-to-date technologies employed (collection,
measurement, analysis)?
1
5
Is subject source identified as "priority" source (see, for example, the study: Bray, et.
al.1)
1
6
Were data collected under an established quality system or sufficiently addressed /are
QA/QC activities associated with the data collection/measurements included in the
publication or supplementary information?
1
7
Sampling Design

7a
Is the sampling design discussed logically (logic behind the experiments)?
1
7b
Are the data limitations clear (i.e., can the reviewer easily figure them out or are they
explicitly stated)?
1
7c
Are assumptions clearly stated? (e.g., fireplace is representative of typical fireplace
found throughout the country
1
7d
Are samples capturing the natural variability of the sources?
1
8
Measurement Methodologies

8a
Is measurement instrumentation presented or referenced?
1
8b
Are the data limitations clear?
1
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APPENDIX A
8c
Were measurements taken using standard methods [EPA, National Institute of Standards
and Technology (NIST)], and applicable/up-to-date technologies, methods, and
instrumentation?
1
8d
Are replicate measurements done (duplicate or triplicate)? (Measurement methods using
duplicate or triplicate collection implies that the study payed attention to data accuracy,
representation and reproducibility. This attention should be viewed as an advantage.)
1
9
Data reduction procedures (statistics)

9a
Are standard deviations (SDs) presented in the paper? (SDs are needed in the profile or
we would contact the PI to get it.)
1
9b
Are SDs acceptable for the type of source and pollutants measured?
1
9c
Are the data ready for listing? (how easy to translate the data from the paper to
SPECIATE-i.e., data are already in emission factor form, not in need of conversion or
clarification; units consistently used throughout the publication; appropriate number of
significant figures reported?)
1
9d
Is there complete speciation data of PM or organic gas provided?
For organic gas, does the profile include a total amount of gaseous organic compounds
(TOG), TOG should include
(1) methane;
(2) alkanes, alkenes and aromatic VOC;
(3) alcohols;
(4) aldehydes.
PM2 5 should include critical pollutants such as
(1) EC and OC;
(2) sulfate/nitrate/NH4+ ions;
(3) metals/inorganics.
Higher scores are given if PAHs and SVOCs are also available.
Is there complete speciation data of Ha?
Hg should include:
(1) Elemental mercury (Hg")
(2) Reactive Gas mercury (a.k.a. ionic)
(3) Particulate form
Scoring guidance for Hg profiles: One species=2, Two species=6, all three species=10
1-10
10
The overall evaluation should ask; is the paper transparent with regards to describing
sampling, test methods and data manipulation? Did the clarity and purpose of this paper
leave a positive impression? (This element is meant to be based on the EPA reviewer's
impression of the paper, not a hard-fast scale, and may vary from one reviewer to
another.)
1-3
1. Bray, et. al. 2019. Bray, C.D., Strum, M„ Simon, H„ Riddick, L., Kosusko, M., Menetrez, M., Hays, M.D.,
Rao, V., 2019. An Assessment of Important SPE CI ATE Profiles in the EPA Emissions Modeling Platform
and Current Data Gaps. Atmospheric Enviromnent 207, 93-104. DOI: 10.1016/j.atmosenv.2019.03.013
DATA FROM OTHER METHODS (Blended) (Ideal score of 29)
OTHER METHODS: Any paper where the researches did not directly measure what they report in the
paper. Examples of other methods: Urbanski 2014 (putting together others" work), profile for flares
(FLR99) that estimated the composition from a test of propylene.
June 2020
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APPENDIX A
No.
Question
Total
Points
1
Are data from a peer-reviewed publication?
1
2
Is the source U.S. based or does it relate to a National Emissions Inventory (NEI)
source?
1
3
Is the author well known or affiliated with a well-known research organization in
conducting speciated source measurements or analyses?
1
4
Is the emission source current, are up-to-date technologies employed (collection,
measurement, analysis)?
1
5
Is subject source identified as "priority" source (see, for example, the study: Bray, et.
al.1)
1
6
Composite Data Development

6a
Are data based on an established, acceptable methodology?
2
6b
If any of the values or data are based on assumptions or calculations are they clearly
documented?
2
6c
Was post-processing used for the data? If so, is it novel, reasonable or widely accepted?
2
7
Is there complete speciation data of PM or organic gas provided?
For organic gas, does the profile include a total amount of gaseous organic compounds
(TOG), TOG should include
(1) methane;
(2) alkanes, alkenes and aromatic VOC;
(3) alcohols;
(4) aldehydes.
PM2.5 should include critical pollutants such as
(1) EC and OC;
(2) sulfate/nitrate/NH4+ ions;
(3) metals/inorganics.
Higher scores are given if PAHs and SVOCs are also available.
Hg should include:
(1) Elemental mercury (Hg")
(2) Reactive Gas mercury (a.k.a. ionic)
(3) Particulate form
Scoring guidance for Hg profiles: One species=2, Two species=6, all three species=10
1-10
8
Are assumptions clearly stated? (i.e., fireplace is representative of typical fireplace
found throughout the country)
2
9
Data reduction procedures (statistics)

9a
Are standard deviations (SDs) presented in the paper? (SDs are needed in the profile or
we would contact the PI to get it.)
1
9b
Are SDs acceptable for the type of source and pollutants measured?
1
9c
Are the data ready for listing? (i.e., data are already in emission factor form, not in need
of conversion or clarification; units consistently used throughout the publication;
appropriate number of significant figures reported?)
1
10
The overall evaluation should ask; is the paper transparent with regards to describing
sampling, test methods and data manipulation? Did the clarity and purpose of this paper
leave a positive impression? (This element is meant to be based on the EPA reviewer's
impression of the paper, not a hard-fast scale, and may vary from one reviewer to
another.)
1-3
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APPENDIX A
1. Bray, et. al. 2019. Bray, C.D., Strum, M„ Simon, H„ Riddick, L., Kosusko, M., Menetrez, M., Hays, M.D.,
Rao, V., 2019. An Assessment of Important SPE CI ATE Profiles in the EPA Emissions Modeling Platform
and Current Data Gaps. Atmospheric Enviromnent 207, 93-104. DOI: 10.1016/j.atmosenv.2019.03.013
June 2020
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APPENDIX B
APPENDIX B. Protocol for Developing AE6-ready PM2.5 Speciation Profiles for
Inclusion in SPECIATE
Background and Purpose
SPECIATE is the EPA's repository of volatile organic gas and particulate matter (PM) speciation profiles
of air pollution sources. Among the many uses of speciation data, these emission source profiles are used
to create speciated emissions inventories for photochemical air quality modeling. In particular, volatile
organic compounds (VOC) and PM2.5 from emission inventories are speciated into the model species
required by the chemical and aerosol mechanisms. This document concerns PM2.5 profiles used for air
quality modeling.
SPECIATE houses different types of PM2.5 profiles: PM, PM-SIMPLIFIED, PM-AE6 and PM-VBS.
Profiles of type PM contain all the species provided by a measurement study or a combination
(composite) of measurement studies. The other PM profile types are profiles derived from a measurement
study or composite in order to provide the species required for an air quality modeling aerosol
mechanism. The PM-SIMPLIFIED profiles are for the AE5 aerosol mechanism and are computed by
keeping only AE5 species (elemental carbon, organic carbon, sulfate and nitrate) and creating a PM Other
species calculated as the 100 - sum of AE5 species" weight percent. The PM-AE6 and PM-VBS aerosol
mechanisms have additional species not typically measured and that need to be computed. The PM-AE6
profiles include non-carbon organic mass (PNCOM) and/or particulate water (PH20). The PM-AE6
profiles were first put into the SPECIATE database in SPECIATE 4.3 (series that begins with profile code
"91") by Reff, et.al. (2009)1. They were developed by compositing pre-existing SPECIATE profiles,
computing PNCOM and PH20 and ensuring mass conservation. Documentation on the steps taken are
provided in the Supplemental Information of Reff, et. al. (2009). Since that initial work, there have been
additional PM2.5 speciation data published in the literature for which SPECIATE developers used Reff s
approach so that they could be used in the AE6 aerosol mechanism.
The Speciation Tool is software that creates a complete set of emissions modeling ready profiles for input
into SMOKE from the profiles in SPECIATE. For AE6 profiles, the Speciation Tool takes the subset of
SPECIATE profiles in which the additional species for AE6 were computed (i.e., ""AE6-ready" profiles),
maps the species IDs in the SPECIATE profile to the AE6 species names and creates "PM Other" (the
remainder of the mass not assigned to AE6 species) as 100 - sum of AE6 species. The ability for the
Speciation Tool to create AE6 profiles for the modeling allows SPECIATE developers to include AE6-
ready profiles that contain all of the measured species plus the additional calculated species so that only
one version of the profile needs to go into the SPECIATE database. EPA is also developing the capability
for the Speciation Tool to create AE6 profiles from a profile type of PM. This will allow SPECIATE
developers to rely on the Speciation Tool to perform the calculations rather than having to do them
manually and put the resulting AE6 profile into the SPECIATE database.
The purpose of this protocol is to document the procedure for creating AE6-ready profiles by either of
two ways, 1) performing additional calculations on the measured or composited data and including the
AE6-ready profile in SPECIATE, or 2) through running the Speciation Tool on PM profiles in
SPECIATE. In either way, the creation of these would largely follow the approach in Reff et. al. This will
ensure more consistency and transparency in AE6 profiles that are put into SPECIATE or computed by
the Speciation Tool. Changes to the Reff et al. approach will be identified.
1 "Emissions Inventory of PM2.5 Trace Elements across the United States"; Adam Reff, Prakash V. Bhave,
Heather Simon, Thompson G. Pace, George A. Pouliot, J. David Mobley, and Marc Houyoux; Environmental
Science & Technology 2009 43 (15), 5790-5796; DOI: 10.1021/es802930x (Supplemental Information)
June 2020
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APPENDIX B
AE6 Species
Table B-l shows the AE6 species used in CMAQ and how the species in the SPECIATE database maps
to each of them. This mapping uses the Speciation Tool to create the SMOKE-ready speciation profiles.
The comments column indicates which species are typically not found in the literature and thus need to be
computed by this protocol. These species are PNCOM and PH20. The comments also describe the gap
filling procedures for when the exact species ID is not present in the profile, but a different form (i.e.,
atomic vs ionic) of the pollutant is available. Gap filling procedures are provided for sodium (Na),
magnesium (Mg), chlorine (CI), calcium (Ca), potassium (K) and sulfate (S). In some studies, the atomic
form is measured but not the ionic form. The atomic form results from the use of x-ray fluorescence
(XRF) as the measurement technique and the ionic form results from the use of ion chromatography. Gap
filling is needed because the study may have measured only the atomic form of the metal, but the model
uses the ionic form. Rather than putting in a 0 for the ionic form, the weight percent of the atomic form is
used. Some profiles have both atomic and ionic forms and when doing a regression, we found that other
than Na which has a poor regression coefficient, the weight percents of the ion/atomic forms closely
follow each other (see Figure B-l). Note that Mg and Ca did not have sufficient data points for a
meaningful regression and are not shown. Finally, the comments in Table B-l indicate if there were
changes made to the mapping from version 4.2 of the Speciation Tool. The changes to the mapping from
version 4.2 of the Speciation Tool are made because in CMAQ, the AE6 uses the ionic form of several
metals whereas version 4.2 assigned the atomic form.
Table B-1: PM Model Species: AE6
Species
Name
Species
ID
Species Description,
Chemical Formula
Comments/Updated Mappings From
POC
626
Organic carbon
This is obtained from the measurement study, but the weight percent may
need to be adjusted downward when creating an AE6 profile if the sum of the
species' weight percents exceed 100. The adjustment assumes that the POC
included measurement artifacts and is adjusted to achieve mass
conservation.
PEC
797
Elemental carbon

PS04
699
Sulfate, SO42"
Gap filling procedure: If the profile has sulfur (species ID = 700) but no
sulfate, then compute sulfate stoichiometrically (S042 =96/32*S)
PN03
613
Nitrate, NO3-

PNH4
784
Ammonium, NIV

PNCOM
2669
non-carbon organic
matter
Computed from OC based on the (OM to OC ratio) which is a function of the
source characteristics and is based on the Reff et. al. (2009) default
assignments:
Mobile exhaust (combustion): 1.25
Wood combustion sources except wood fired boilers: 1.7
All other sources including wood fired boilers: 1.4
If a particular study uses a different ratio than the default (e.g., the Kansas
City study profiles use 1.2 instead of 1.25), then that ratio would be used in
place of the default.
PFE
488
Iron

PAL
292
Aluminum

PSI
694
Silicon

PTI
715
Titanium

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APPENDIX B
Species
Name
Species
ID
Species Description,
Chemical Formula
Comments/Updated Mappings From
PCA
2303
Calcium ion Ca2+
This is a change from the Speciation Tool version 4.0 which used the atom
(329). Gap filling procedure:
If Species ID 2303 isn't present and Calcium (Species ID 329) is present,
then use Species ID 329.
If neither Species ID 2303 nor Species ID 329 are present but calcium oxide
(CaO Species ID 2847) is present, then Ca2+= 40/56* CaO.
PMG
2772
Magnesium ion Mg2+
This is a change from the Speciation Tool version 4.0 which used the
Magnesium atom (Species ID 525). Gap filling procedure:
If Species ID 2772 isn't present and Magnesium atom (Species ID 525) is
present, then use Species ID 525.
If neither Species ID 2772 nor Species ID 525 are present but Magnesium
Oxide, MgO (2852) is present, then Mg2+= 24/40* MgO
PK
2302
Potassium ion K-
This is a change from the Speciation Tool version 4.0 which used the
Potassium atom (Species ID 669). Gap filling procedure: If Species ID 2302
isn't present and Potassium atom (Species ID 669) is present, then use
Potassium atom (Species ID 669).
PMN
526
Manganese

PNA
785
Sodium ion Na-
This is a change from the Speciation Tool version 4.0 which used the Sodium
atom (Species ID 696). Gap filling procedure: If Sodium ion (Species ID 785)
isn't present and Sodium atom (Species ID 696) is present, then use Sodium
atom (Species ID 696).
PCL
337
Chloride ion
This is a change from the Speciation Tool version 4.0 which used the
Chloride atom (Species ID 795). Gap filling procedure: If Chloride ion
(Species ID 337) isn't present and Chlorine atom (Species ID 795) is present,
then use Chlorine atom (Species ID 795).
PH20
2668
Water
Computed for non-combustion and non-high temperature sources
PMO
2671
PM2.5 not in other AE6
species
Optional for PM-AE6 profile in SPECIATE but computed in the Speciation
Tool, (can compute or leave out). Computed from 100-sum of other species.
June 2020
Addendum- SPECIATE 5.1
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APPENDIX B
Figure B-1. Regression of Ion and Atom Forms for Profiles which Contain Data for Both
Chloride/Chlorine (CI) Potassium (K)
300- [ ion = 1.02*atom + 0.2471
R2 = .69
N=1164
| ion = 0.856*atom + -0.436 _ 73
N=1273

Sodium (NA)
Sulfur/Sulfate
300- [ ion = 0.65*atom + 0.1761
R2 = .3
N=491
ion = 0.958*atom + 0.062
R2 = .75
N=2022
0
atom
The comments column also indicates gap filling techniques to use if the measurements from the literature
are in a different fonn (i.e., atomic instead of ionic) than the AE6 species. Also, PQC and PNCOM
species may need to be adjusted from the values in the paper. Adjustment of these may be needed to
account for artifacts on the organic carbon (OC) measurement, or when the sum of weight percent across
all unique species exceeds 100%. It should be noted that in order for a profile to be used in air quality
modeling using the AE6 mechanism, it must have either PH20 or PNCOM. This is a requirement of the
Speciation Tool which prepares the PM-AE6 speciation profiles in SPECIATE for SMOKE.
Instructions for Creating AE6 Profiles for Inclusion in SPECIATE
Step 1 - Read the reference (i.e., paper or report) and supplemental information carefully to get the mass
fraction information and determine if some species should not be included due to comments in the paper.
Note the measurement methods (can be different for different species), whether the source is controlled,
and if so using what measures.
Step 2: Map species in the reference to SPECIATE species and assign Species IDs
Step 3: Determine if OC needs to be adjusted due to "artifacts:'
Artifacts are volatiles that condense in the sampler. These should not be counted as PM because they are
in the gas phase and are not emitted from the source as condensed PM.
June 2020
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APPENDIX B
We believe that a non-zero back up filter measurement does provide evidence for positive artifacts and
may be able to be quantitatively used to adjust by subtracting the backup from the primary filter.
However, if the two filters provide similar values, and the difference results in very small OC with high
uncertainty, then that difference value should not be quantitatively used to estimate "true" OC because of
the high uncertainty. It is possible that some of the mass on the back-up could be mass desorbed from the
primary filter.
If a quantitative estimate of "true" OC or an adjustment to compute it is provided in the paper, then use
this to adjust OC. If neither are available from the paper, a judgement should be made on a case-by-case
basis on whether or not to estimate "true" OC as the difference between the primary and secondary filter
measurements. The guidance here is that if the primary filter and back up filter measurements are close,
then it is not appropriate to use the difference (a very small number) as the "true" OC.
If there is no adjustment provided or is too uncertain (masses of primary and secondary are similar), and
there appear to be artifacts, then OC can be adjusted later if the mass exceeds 100% after adding in the
other AE6 species that are not contained in the paper.
Step 4: ADD particulate water. PH20. Note that this is SPECIES ID 2668 in SPECIATE.
The approach here is from the supplemental information from Reff, et. al, section S3.7.1
Type of Source
Particulate Water (PH20) calculation
Combustion and other high temperature sources, where
water is likely to be emitted in the vapor phase
0
All other sources
24% of the sum of sulfate (PS04) and ammonium (PNH4)
concentrations or percentages
Sources for which we assume 0 PH20 emissions are:
Agricultural Burning, Bituminous Combustion, Calcium Carbide Furnace, Charbroiling, Charcoal
Manufacturing, Distillate Oil Combustion, Electric Arc Furnace, Ferromanganese Furnace, Glass
Furnace, HDDV Exhaust, Heat Treating, Kraft Recovery Furnace, LDDV Exhaust, Lignite Combustion,
Lime Kiln, Meat Frying, Natural Gas Combustion, Nonroad Gasoline Exhaust, Onroad Gasoline Exhaust,
Open Hearth Furnace, Prescribed Burning, Process Gas Combustion, Pulp & Paper Mills, Residential
Coal Combustion, Residential Natural Gas Combustion, Residential Wood Combustion, Residual Oil
Combustion, Sintering Furnace, Slash Burning, Sludge Combustion, Solid Waste Combustion, Sub-
Bituminous Combustion, Wildfires, and Wood Fired Boiler.
Step 5: For ammonium sulfate production or ammonium nitrate production: Add ammonium per
Reff et. al. Section 3.7.4. These are imputed stoichiometrically assuming (NH4)2S04for ammonium
sulfate production and NH4NO3 for ammonium nitrate production.
If ammonium is computed, document it in the NOTES field of the SPECIATE database.
Step 6: Make sure there is consistency in sulfate and sulfur. If a profile has sulfate and not sulfur, the
sulfur does not need to be computed, but if it has sulfur but not sulfate it should be computed as follows:
If sulfate is computed document in the NOTES field of the SPECIATE database.
Step 7: Add Metal Bound Oxygen. MO. Note that this is SPECIES ID 2670 in SPECIATE.
June 2020
Addendum- SPECIATE 5.1
B-5
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APPENDIX B
While MO is not an AE6 species, it needs to be computed and included in the profile (unless it is 0) to
enable a check for total mass fraction <= 100%.
The approach to compute MO follows Section S.3.7.2 in from Reff, et. al., which is to stoichiometrically
combine oxygen with the metals, and then adjust the MO downward based on the amount of available
sulfate in the profile. This approach assumes that the sulfates bind to the metals preferentially over the
oxygen. A change from the Reff, et. al., approach is to use only the difference between the atomic and
ionic masses for Na, Ca, Mg and K since the ionic version would not be the portion bound to oxygen.
Unadjusted MO is computed as
N
MOunadjusted ~ I OxEi x EEi (1)
El
where Oxei is the oxygen-to-metal ratio for metal El (Table B-2), and E(, is the emission of metal El,
except for Na, Ca, Mg and K. For these 4 metals, the Eei should reflect the difference between the atom
form of the metal and the ion form. If, for Na, Ca, Mg, and K, the profile has only one form (atom or ion
but not both) then the Eei should be set to 0. Also, if the difference is negative, it should be set to 0.
Note that for metals in which there are multiple forms of the MO compound, an average of the oxygen to
metal ratios across all forms is used.
To adjust MO based on preferential combining of sulfate over oxygen, compute the available sulfate for
binding with metals, which is the sulfate remaining after fully neutralizing the NH4 in the profile.
9_ 0.5*96
Neutralized SO % = ——— x ENH+ (2)
Where ENH+ is the mass of NH4+in the profile.
The non-neutralized sulfate is the remainder from the sulfate in the profile.
Non_Neutralized_SO\~ = Esoi~ — Neutralized SO%~ (3)
If Non_Neutralized SOf ~ < 0,
MO adjusted ~ MOUnadjusted
(4)
If Non_Neutralized SOf ~ > 0
9- 16
MO adjusted ®®unad;iuted N OTl_N eutrallzed SO4, X — (5)
If MOadjusted < 0, MOadjUSted — 0 (6)
If the difference is >0 between atom and ion for NA, Ca, Mg, and K, use that for the MO calculation.
Otherwise set the MO for these metals to 0.
June 2020
Addendum- SPECIATE 5.1
B-6
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APPENDIX B
Table B-2: Assumed Oxide Forms of Each Metal and Resulting Mean Oxygen-to-Metal Ratio
Used in Equation 1
Species
MW of
metal1
Oxide
Form 1
Oxide
Form 2
Oxide
Form 3
Oxygen/Metal
Ratio
Na (Use difference between atom and ion)
22.99
Na20

0.348
Mg (Use difference between atom and ion)
24.31
MgO

0.658
Al
26.98
AI2O3

0.889
Si
28.09
Si02

1.139
P
30.97
P2O3
P2O5

1.033
K (Use difference between atom and ion)
39.10
K2O

0.205
Ca (Use difference between atom and ion)
40.08
CaO

0.399
Ti
47.87
Ti02

0.669
V
50.94
V2O5

0.785
Cr
52.00
O2O3
Cr03

0.692
Mn
54.94
MnO
Mn02
Mn207
0.631
Fe
55.85
FeO
Fe203

0.358
Co
58.93
CoO
C02O3

0.339
Ni
58.69
NiO

0.273
Cu
63.55
CuO

0.252
Zn
65.39
ZnO

0.245
Ga
69.72
Ga203

0.344
As
74.92
AS2O3
AS2O5

0.427
Se
78.96
SeO
Se02
Se03
0.405
Rb
85.47
Rb20

0.094
Sr
87.62
SrO

0.183
Zr
91.22
Zr02

0.351
Mo
95.94
M0O2
M0O3

0.417
Pd
106.42
PdO
Pd02

0.226
Ag
107.87
Ag20

0.074
Cd
112.41
CdO

0.142
In
114.82
In203

0.209
Sn
118.71
SnO
Sn02

0.202
Sb
121.76
Sb203
Sb205

0.263
Ba
137.33
BaO

0.117
La
138.91
La203

0.173
Ce
140.12
Ce203
Ce02

0.200
Hg
200.59
Hg20
HgO

0.060
Pb
207.20
PbO
Pb02

0.116
June 2020
Addendum- SPECIATE 5.1
B-7
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APPENDIX B
Step 8: Add particulate non-carbon organic matter (PNCOM)
Every profile that has POC must have PNCOM computed from POC. If the paper (also check the
supplemental information) provides a factor to compute this, use the value provided in the paper.
Otherwise, use the default values provided in section S.3.7.3 of Reff, et, al. These values are provided in
the box below. Populate the ORGANIC MATTER to ORGANIC CARBON RATIO field in
SPECIATE as 1 plus the fraction used (e.g., the default values are provided in the table below). Also,
indicate in the NOTES field of the SPECIATE database how PNCOM was computed.
Type of Source
Computation of PNCOM
ORGANIC_MATTER_
to_ORG ANI C_C ARBO N
_RATIO
Onroad and Nonroad motor vehicle exhaust profiles (e.g.,
the HDDV Exhaust, Nonroad Gasoline Exhaust, Onroad
Gasoline Exhaust, and LDDV Exhaust source categories):
PNCOM = 0.25* POC
1.25
Wood combustion sources other than wood-fired boilers
(e.g., wildfires, agricultural burning, residential wood
combustion, prescribed burning, slash burning
PNCOM = 0.7 * POC
1.7
Wood-fired boilers and ALL OTHER SOURCES
PNCOM = 0.4 * POC
1.4
Step 9: Check for sum of PM25 weight fractions over 100%
No adjustments need to be made if the weight fraction is less than 101%.
In this check, Sulfur should be excluded because it is double counted with sulfate. If the mass is still over
100% then:
1) Double check the paper to see if there are POC artifacts. If so and there is no quantitative
information in the paper, then adjust POC and PNCOM down by the same multiplier until
the sum of weight fractions is 100%
2) If POC artifacts have already been corrected for, there is not likely to be POC artifacts or POC is
already very low and adjusting it would not reduce the total to 100%, then adjust all species down
(i.e., normalize all weight percents) to get the sum to be 100%. If any of these adjustments are
made, it should be documented in the NOTES.
June 2020
Addendum- SPECIATE 5.1
B-8
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