convergent pmi tool
Post on 21-Jul-2016
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DESCRIPTION
TRANSCRIPT
PMI Calculator
Overview
The PMI calculator is a tool able to automatically calculate the Process Mass
Intensity (PMI) for a given single or multi-step chemical process. This tool is able to
accommodate both linear and convergent synthetic routes
This workbook is divided into the following worksheets:
Summary Table Worksheet:
This worksheet displays PMI results for the overall synthetic route (final product
PMI) and PMI results for each branch of a convergent synthesis (Fragments 1-3
PMI). The PMI for each individual step and the cumulative PMI (from step 1 to
each step in the synthesis) is reported
The entire Summary Table Worksheet self populates using data from other sheets.
There is never a need to enter any data on this worksheet and doing so may cause
this worksheet to function incorrectly
Final Product PMI Worksheet:
This worksheet displays the PMI results for the overall synthetic route (final product
PMI) and should be used for both linear and convergent synthesis. The PMI for
each individual step and the cumulative PMI (from step 1 to each step in the
synthesis) is reported
All data needed to complete the PMI calculation for a linear synthesis (up to 11
steps) or for the main branch of convergent synthesis should be entered in this
sheet
The Final Product PMI Worksheet consists of the following sections:
Final Product PMI Summary Table - This table displays the PMI results for the
linear synthesis or main branch of a convergent synthesis culminating in the PMI
results for the final product. This table self populates using data from tables below
and no data should be entered in this section. Doing so may cause this worksheet
to function incorrectly
Step 1-11 Input Tables - These 11 identical tables are used to enter the data
required for the PMI calculations. Each table should be filled out in the order the
step appears in a synthesis. Data for the first step should be input in table 1 and
each subsequent step should be entered in the following tables culminating with the
final step in the last table used (does not need to be table 11)
The step input tables are the only places within the PMI calculator where data
should be entered. Cells are color coded as follows:
Enter data in green cells only
Do not enter data in pink cell (they self populate)
Use dropdown menu in turquoise cells
White cells are for information onlyAssay Batch Size (input pure) and Assay Kg product (output pure) - These fields
are required for the calculation. Enter data in green cells.
Main Substrate - This field self populates using data from Assay Batch Size. Do
not overwrite pink cell. Doing so may cause this worksheet to function incorrectly
Fragment Substrates - Use these dropdown menus for branchpoints of convergent
synthesis. These direct the calculation to pull data from the three fragment PMI
worksheets. Choose the final step of the appropriate fragment. Enter the amount
of this fragments used in the green input cell.
Reagents, Solvents, Aqueous - Enter the amount of each of these components in
the green cells. Additional information (name, identity, etc.) can be entered in the
white cells
Step 1-11 Metrics Tables - These 11 identical tables display the step PMI and
cumulative PMI results. This table self populates using data from tables below and
no data should be entered in this section. Doing so may cause this worksheet to
function incorrectly
Step results are found in yellow cells
Cumulative results are found in orange cells
Fragment 1-3 Worksheets:
These worksheets display PMI results for additional braches (or fragments) of a
convergent synthetic route. They function identically to the Final Product PMI
Worksheet
It is important to use the dropdown menu in the Final Product PMI worksheet to
direct the PMI calculation to the appropriate fragment and step at each branch point
for convergent synthesis. Convergent synthesis of each fragment as well as
doubly or triply convergent synthesis are all supported by this tool. See schemes
for examples.
Basic Example
This worksheet shows an example PMI calculation for a simple 2 step synthesis.
Special Situations
Linear Synthesis with 11 steps or less - Complete only the Final Product PMI
worksheet sequentially beginning with the first step (see example on right)
Convergent Synthesis with up to 3 branches - Complete the Final Product PMI
worksheet for the main linear synthesis (up to 11 steps). Use the Fragment 1-3
worksheets for each branch in the synthesis. Be sure to link the final step of the
Fragment 1-3 worksheet to the appropriate step input table via the Fragment
Substrate dropdown menu. Up to 3 branches can be accommodated, and any
branch can be further branched (see example on right)
Linear Synthesis with 12 or more steps (up to 44) - Complete the Final Product PMI
worksheet for the final 11 steps of the synthesis. Use the Fragment 1 worksheet for
earlier steps in the sequence, treating them as a separate branch of the synthesis.
Be sure to link the final step of the Fragment 1 worksheet to the Step 1 input table
via the Fragment Substrate dropdown menu. Be sure to leave the assay batch size
field blank for this special case. Up to 44 steps can be accommodated using this
approach by repeating the process using the Fragment 2 and Fragment 3
worksheets (see example on right)
Using Solutions of Substrates or Products - It is recommended to count telescoped
transformations as a single step for ease of calculation. If this is not practical or
desired, it is important to carefully account for the solvent or aqueous component of
the resulting solution. For most situations, the solvent or water used to make the
solution should be included as a solvent or aqueous raw material in the step where
it is introduced. For the subsequent step of the telescope, this solvent or water
should not be counted again otherwise it will be double-counted in the cumulative
PMI results calculation. In all cases, the assay amount of the product and starting
material should be used in the Assay Batch Size (input pure) and Assay Kg product
(output pure), never the gross amounts, otherwise the calculation will be inaccurate
(see example on right)
Disclaimer: The ACS GCI Pharmaceutical Roundtable or American Chemical
Society does not guarantee the accuracy of the calculations and accepts no
responsibility for any consequences of use.
Disclaimer: The ACS GCI Pharmaceutical Roundtable or American Chemical
Society does not guarantee the accuracy of the calculations and accepts no
responsibility for any consequences of use.
Step Name/Number 1 2 3 4 5 6 7 8 9Mass Substrate (kg) 0 0 0 0 0 0 0 0 0
Mass Reagents (kg) 2 2700 0 0 0 0 0 0 0
Mass Solvents (kg) 10 10000 0 0 0 0 0 0 0
Mass Aqueous (kg) 5 10000 0 0 0 0 0 0 0
Step PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step Name/Number 1 2 3 4 5 6 7 8 9Mass Substrate (kg) 0 0 0 0 0 0 0 0 0
Mass Reagents (kg) 9 0 0 0 0 0 0 0 0
Mass Solvents (kg) 150 0 0 0 0 0 0 0 0
Mass Aqueous (kg) 0 0 0 0 0 0 0 0 0
Step PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Final Product - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is
recommended that the embedded cell references are still valid.
Fragment 1 - PMI Summary Table
Cumulative PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step Name/Number 1 2 3 4 5 6 7 8 9Mass Substrate (kg) 0 0 0 0 0 0 0 0 0
Mass Reagents (kg) 0 0 0 0 0 0 0 0 0
Mass Solvents (kg) 45 0 0 0 0 0 0 0 0
Mass Aqueous (kg) 0 0 0 0 0 0 0 0 0
Step PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step Name/Number 1 2 3 4 5 6 7 8 9Mass Substrate (kg) 0 0 0 0 0 0 0 0 0
Mass Reagents (kg) 3 0 0 0 0 0 0 0 0
Mass Solvents (kg) 450 0 0 0 0 0 0 0 0
Mass Aqueous (kg) 600 0 0 0 0 0 0 0 0
Step PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Fragment 2 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is
recommended that the embedded cell references are still valid.
Fragment 3 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is
recommended that the embedded cell references are still valid.
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is
recommended that the embedded cell references are still valid.
10 110 0
0 0
0 0
0 0
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
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10 110 0
0 0
0 0
0 0
#DIV/0! #DIV/0!
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#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
Final Product - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is
recommended that the embedded cell references are still valid.
Fragment 1 - PMI Summary Table
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
10 110 0
0 0
0 0
0 0
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
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#DIV/0! #DIV/0!
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10 110 0
0 0
0 0
0 0
#DIV/0! #DIV/0!
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#DIV/0! #DIV/0!
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#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
Fragment 2 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is
recommended that the embedded cell references are still valid.
Fragment 3 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is
recommended that the embedded cell references are still valid.
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is
recommended that the embedded cell references are still valid.
Step Name/Number 1 2 3 4 5 6 7 8 9Mass Substrate (kg) 0 0 0 0 0 0 0 0 0
Mass Reagents (kg) 2 2700 0 0 0 0 0 0 0
Mass Solvents (kg) 10 10000 0 0 0 0 0 0 0
Mass Aqueous (kg) 5 10000 0 0 0 0 0 0 0
Step PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Step PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Cumulative PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Final Product - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
Value Units
Assay Batch Size (input pure) kg
Assay Kg product (output pure) kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate, prepopulated from assay batch size)
A 0.00 kg
Fragment Substrates (fill top down)
None kg
None kg
None kg
Reagents
K2CO3 2.00 kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
CPME 10.0 kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
Brine Wash 5.0 kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 2
Mass Solvents (kg) 10Mass Aqueous (kg) 5
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 1 Input Table
Step 1 Metrics Table
Value Units
Assay Batch Size (input pure) kg
Assay Kg product (output pure) kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
B 0.00 kg
Fragment Substrates (fill top down)
None kg
None kg
None kg
Reagents
Pd(OAc)2 50.00 kg
PPh3 150.00 kg
Cs2CO3 2500.00 kg
kg
kg
kg
kg
kg
kg
Solvents
DMF 10000.0 kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
Antisolvent 10000.0 kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 2700
Mass Solvents (kg) 10000Mass Aqueous (kg) 10000
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 2 Metrics Table
Step 2 Input Table
Value Units
Assay Batch Size (input pure) kg
Assay Kg product (output pure) kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
0.00 kg
Fragment Substrates (fill top down)
None kg
None kg
None kg
Reagents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 0Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 3 Metrics Table
Step 3 Input Table
Value Units
Assay Batch Size (input pure) kg
Assay Kg product (output pure) kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
0.00 kg
Fragment Substrates (fill top down)
None kg
None kg
None kg
Reagents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 0Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 4 Metrics Table
Step 4 Input Table
Value Units
Assay Batch Size kg
Assay Kg product kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
0.00 kg
Fragment Substrates
None kg
None kg
None kg
Reagents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 0Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 5 Metrics Table
Step 5 Input Table
Value Units
Assay Batch Size kg
Assay Kg product kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
0.00 kg
Fragment Substrates
None kg
None kg
None kg
Reagents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 0Mass Aqueous (kg) 0
Step PMI #DIV/0!Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 6 Input Table
Step 6 Metrics Table
Value Units
Assay Batch Size kg
Assay Kg product kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
0.00 kg
Fragment Substrates
None kg
None kg
None kg
Reagents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 0Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 7 Input Table
Step 7 Metrics Table
Value Units
Assay Batch Size kg
Assay Kg product kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
0.00 kg
Fragment Substrates
None kg
None kg
None kg
Reagents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 0Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 8 Input Table
Step 8 Metrics Table
Value Units
Assay Batch Size kg
Assay Kg product kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
0.00 kg
Fragment Substrates
None kg
None kg
None kg
Reagents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 0Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 9 Metrics Table
Step 9 Input Table
Value Units
Assay Batch Size kg
Assay Kg product kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
0.00 kg
Fragment Substrates
None kg
None kg
None kg
Reagents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 0Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 10 Input Table
Step 10 Metrics Table
Value Units
Assay Batch Size kg
Assay Kg product kg
Raw Materials Physical Charge Units
Main Substrate (Enter only 1 substrate)
0.00 kg
Fragment Substrates
None kg
None kg
None kg
Reagents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Solvents
kg
kg
kg
kg
kg
kg
kg
kg
kg
Aqueous
kg
kg
kg
kg
kg
kg
kg
kg
kg
Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 0Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Step 11 Metrics Table
Step 11 Input Table
10 110 0
0 0
0 0
0 0
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
#DIV/0! #DIV/0!
Final Product - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
Enter data in green cells only
Step results are found in yellow cells
Step Name/Number 1Mass Substrate (kg) 0
Mass Reagents (kg) 9
Mass Solvents (kg) 150
Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Value
Assay Batch Size (input pure)
Assay Kg product (output pure)
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
D 0.00
Fragment Substrates
None
Do not enter data in pink cell (they self populate)
Cummulative results are found in orange cells
Fragment 1 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
Step 1 Input Table
None
None
Reagents
MeI 7.00
Na2CO3 2.30
Solvents
Acetone 50.0
EtOAc 20.0
Hexanes 80.0
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 1 Metrics Table
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step 2 Metrics Table
Step 2 Input Table
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Step 3 Input Table
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI SolventsStep PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Step 3 Metrics Table
Step 4 Input Table
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
Step 5 Input Table
Step 4 Metrics Table
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 5 Metrics Table
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMIStep PMI Substrate, Reagents, Solvents
Step 6 Input Table
Step 6 Metrics Table
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI WaterCumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Step 7 Input Table
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Step 7 Metrics Table
Step 8 Input Table
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Step 8 Metrics Table
Step 9 Input Table
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Step 10 Input Table
Step 9 Metrics Table
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step 10 Metrics Table
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Step 11 Input Table
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 11 Metrics Table
2 3 4 5 60 0 0 0 0
0 0 0 0 0
0 0 0 0 0
0 0 0 0 0
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Units
kg
kg
Units
kg
kg
Do not enter data in pink cell (they self populate) Use dropdown menu in turquoise cells
Cummulative results are found in orange cells White cells are for information only
Fragment 1 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
Step 1 Input Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
9
150
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Step 1 Metrics Table
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
Step 2 Metrics Table
Step 2 Input Table
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 3 Input Table
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 3 Metrics Table
Step 4 Input Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
Step 5 Input Table
Step 4 Metrics Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Step 5 Metrics Table
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!#DIV/0!
Step 6 Input Table
Step 6 Metrics Table
#DIV/0!
#DIV/0!
#DIV/0!#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 7 Input Table
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 7 Metrics Table
Step 8 Input Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
Step 8 Metrics Table
Step 9 Input Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
Step 10 Input Table
Step 9 Metrics Table
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Step 10 Metrics Table
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 11 Input Table
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Step 11 Metrics Table
Disclaimer: The ACS GCI Pharmaceutical
Roundtable or American Chemical Society does not
guarantee the accuracy of the calculations and
accepts no responsibility for any consequences of
use.
7 8 9 100 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
Fragment 1 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
110
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Fragment 1 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
Enter data in green cells only
Step results are found in yellow cells
Step Name/Number 1Mass Substrate (kg) 0
Mass Reagents (kg) 0
Mass Solvents (kg) 45
Mass Aqueous (kg) 0
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
F 0.00
Do not enter data in pink cell (they self populate)
Cummulative results are found in orange cells
Fragment 2 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still
valid.
Step 1 Input Table
Fragment Substrates
None
None
None
Reagents
H2SO4 0.30
Solvents
Toluene 45.0
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 1 Metrics Table
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step 2 Input Table
Step 2 Metrics Table
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Step 3 Input Table
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI SolventsStep PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Step 4 Input Table
Step 3 Metrics Table
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
Step 5 Input Table
Step 4 Metrics Table
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 5 Metrics Table
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMIStep PMI Substrate, Reagents, Solvents
Step 6 Metrics Table
Step 6 Input Table
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI WaterCumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Step 7 Input Table
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Step 7 Metrics Table
Step 8 Input Table
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Step 8 Metrics Table
Step 9 Input Table
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Step 9 Metrics Table
Step 10 Input Table
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step 10 Metrics Table
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw MaterialsPhysical
Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Step 11 Input Table
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 11 Metrics Table
2 3 4 5 60 0 0 0 0
0 0 0 0 0
0 0 0 0 0
0 0 0 0 0
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
Units
kg
kg
Units
kg
Do not enter data in pink cell (they self populate) Use dropdown menu in turquoise cells
Cummulative results are found in orange cells White cells are for information only
Fragment 2 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still
valid.
Step 1 Input Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
45
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Step 1 Metrics Table
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
Step 2 Input Table
Step 2 Metrics Table
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 3 Input Table
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 4 Input Table
Step 3 Metrics Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
Step 5 Input Table
Step 4 Metrics Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Step 5 Metrics Table
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!#DIV/0!
Step 6 Metrics Table
Step 6 Input Table
#DIV/0!
#DIV/0!
#DIV/0!#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 7 Input Table
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 7 Metrics Table
Step 8 Input Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
Step 8 Metrics Table
Step 9 Input Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
Step 9 Metrics Table
Step 10 Input Table
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Step 10 Metrics Table
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
Step 11 Input Table
0
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Step 11 Metrics Table
Disclaimer: The ACS GCI
Pharmaceutical Roundtable or
American Chemical Society does not
guarantee the accuracy of the
calculations and accepts no
responsibility for any consequences of
use.
7 8 9 100 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0!
Fragment 2 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still
valid.
110
0
0
0
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
#DIV/0!
Fragment 2 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still
valid.
Enter data in green cells only
Step results are found in yellow cells
Step Name/Number 1Mass Substrate (kg) 0
Mass Reagents (kg) 3
Mass Solvents (kg) 450
Mass Aqueous (kg) 600
Step PMI #DIV/0!
Step PMI Substrate, Reagents, Solvents #DIV/0!
Step PMI Substrates and Reagents #DIV/0!
Step PMI Solvents #DIV/0!
Step PMI Water #DIV/0!
Cumulative PMI #DIV/0!
Cumulative PMI Substrate, Reagents, Solvents #DIV/0!
Cumulative PMI Substrates and Reagents #DIV/0!
Cumulative PMI Solvents #DIV/0!
Cumulative PMI Water #DIV/0!
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
H 0.00
Fragment 3 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
Step 1 Input Table
Do not enter data in pink cell (they self populate)
Cummulative results are found in orange cells
Fragment Substrates
None
None
None
Reagents
HCl 3.00
Solvents
EtOH 450.0
Aqueous
600.0
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 1 Metrics Table
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step 2 Input Table
Step 2 Metrics Table
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Step 3 Input Table
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI SolventsStep PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Step 4 Input Table
Step 3 Metrics Table
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
Step 4 Metrics Table
Step 5 Input Table
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 5 Metrics Table
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMIStep PMI Substrate, Reagents, Solvents
Step 6 Input Table
Step 6 Metrics Table
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI WaterCumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Step 7 Input Table
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Step 8 Input Table
Step 7 Metrics Table
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Step 9 Input Table
Step 8 Metrics Table
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Step 9 Metrics Table
Step 10 Input Table
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step 10 Metrics Table
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Value
Assay Batch Size
Assay Kg product
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
0.00
Fragment Substrates
None
None
None
Reagents
Solvents
Aqueous
Step 11 Input Table
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 11 Metrics Table
2 3 4 5 60 0 0 0 0
0 0 0 0 0
0 0 0 0 0
0 0 0 0 0
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
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Units
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Fragment 3 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
Step 1 Input Table
Do not enter data in pink cell (they self populate) Use dropdown menu in turquoise cells
Cummulative results are found in orange cells White cells are for information only
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
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kg
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0
3
450
600
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Step 1 Metrics Table
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0
0
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0
Step 2 Input Table
Step 2 Metrics Table
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Step 3 Input Table
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0
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Step 4 Input Table
Step 3 Metrics Table
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0
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Step 4 Metrics Table
Step 5 Input Table
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Step 5 Metrics Table
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0
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Step 6 Input Table
Step 6 Metrics Table
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Step 7 Input Table
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Step 8 Input Table
Step 7 Metrics Table
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0
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Step 9 Input Table
Step 8 Metrics Table
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Step 9 Metrics Table
Step 10 Input Table
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Step 10 Metrics Table
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Step 11 Input Table
0
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Step 11 Metrics Table
Disclaimer: The ACS GCI Pharmaceutical
Roundtable or American Chemical
Society does not guarantee the accuracy
of the calculations and accepts no
responsibility for any consequences of
use.
7 8 9 100 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
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#DIV/0! #DIV/0! #DIV/0! #DIV/0!
Fragment 3 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
110
0
0
0
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Fragment 3 - PMI Summary Table
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.
Enter data in green cells only
Step results are found in yellow cells
Step Name/Number 1Mass Substrate (kg) 100
Mass Reagents (kg) 80
Mass Solvents (kg) 10
Mass Aqueous (kg) 250
Step PMI 9
Step PMI Substrate, Reagents, Solvents 4
Step PMI Substrates and Reagents 4
Step PMI Solvents 0
Step PMI Water 5
Cumulative PMI 9
Cumulative PMI Substrate, Reagents, Solvents 4
Cumulative PMI Substrates and Reagents 4
Cumulative PMI Solvents 0
Cumulative PMI Water 5
Value
Assay Batch Size (input pure) 100.0
Assay Kg product (output pure) 50.0
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
A 100.00
Fragment Substrates (fill top down)
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the
embedded cell references are still valid.
Step 1 Input Table
Do not enter data in pink cell (they self populate)
Cummulative results are found in orange cells
Example - PMI Summary Table
None
None
None
Reagents
R1 80.00
Solvents
S1 10.0
Aqueous
W1 250.0
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
Step 1 Metrics Table
Value
Assay Batch Size (input pure) 50.0
Assay Kg product (output pure) 100.0
Raw Materials Physical Charge
Main Substrate (Enter only 1 substrate)
B 50.00
Fragment Substrates (fill top down)
None
None
None
Reagents
R2 250.00
Solvents
S2 500.0
Aqueous
W2 1000.0
Mass Substrate (kg)
Mass Reagents (kg)
Mass Solvents (kg)Mass Aqueous (kg)
Step PMI
Step 2 Metrics Table
Step 2 Input Table
Step PMI Substrate, Reagents, Solvents
Step PMI Substrates and Reagents
Step PMI Solvents
Step PMI Water
Cumulative PMI
Cumulative PMI Substrate, Reagents, Solvents
Cumulative PMI Substrates and Reagents
Cumulative PMI Solvents
Cumulative PMI Water
150
250
500
1000
18
8
3
5
10
22
9
4
5
13
Units
kg
kg
Units
kg
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the
embedded cell references are still valid.
Step 1 Input Table
Do not enter data in pink cell (they self populate) Use dropdown menu in turquoise cells
Cummulative results are found in orange cells White cells are for information only
Example - PMI Summary Table
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
100
80
10
250
8.8
3.8
3.6
0.2
5.0
8.8
3.8
3.6
0.2
5.0
Step 1 Metrics Table
Units
kg
kg
Units
kg
kg
kg
kg
kg
kg
kg
kg
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kg
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kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
kg
50
250
500
1000
18.0
Step 2 Metrics Table
Step 2 Input Table
8.0
3.0
5.0
10.0
21.9
9.4
4.3
5.1
12.5
Disclaimer: The ACS GCI
Pharmaceutical Roundtable or
American Chemical Society does
not guarantee the accuracy of the
calculations and accepts no
responsibility for any
consequences of use.
NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the
embedded cell references are still valid.
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